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NCID-ZINC01761052

 MMsINC code: MMs02367314
Type: Neutral
Formula: C20H19N9O5
SMILES:   OC(=O)C(NC(=O)c1ccc(NCC2=NC=3C(=Nc4n(nnn4)C=3N)C=C2)cc1)CCC(
O)=O
InChI:   InChI=1/C20H19N9O5/c21-17-16-13(25-20-26-27-28-29(17)20)6-5-12(23-16)9-22-11-3-1-10(2-4-11)18(32)24-14(19(33)34)7-8-15(30)31/h1-6,14,22H,7-9,21H2,(H,24,32)(H,30,31)(H,33,34)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.43 g/mol  logS: -3.71301  SlogP: 0.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326563  Sterimol/B1: 2.44717  Sterimol/B2: 3.54619  Sterimol/B3: 4.58821
  Sterimol/B4: 7.3073  Sterimol/L: 21.6542 
 
 Surface and Volume Properties
  Accessible surface: 726.838  Positive charged surface: 393.664  Negative charged surface: 298.467  Volume: 392.875
  Hydrophobic surface: 349.099  Hydrophilic surface: 377.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02367315
NCID-ZINC01761052