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PUBCHEM-ZINC06161089

 MMsINC code: MMs03572356
Type: Neutral
Formula: C19H20N6O4
SMILES:   O(CC(O)Cn1c2c(nc1NN)N(C)C(=O)NC2=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H20N6O4/c1-24-16-15(17(27)22-19(24)28)25(18(21-16)23-20)9-13(26)10-29-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,26H,9-10,20H2,1H3,(H,21,23)(H,22,27,28)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.407 g/mol  logS: -4.61693  SlogP: 1.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055705  Sterimol/B1: 3.40588  Sterimol/B2: 4.7914  Sterimol/B3: 5.00209
  Sterimol/B4: 6.27064  Sterimol/L: 20.2432 
 
 Surface and Volume Properties
  Accessible surface: 651.058  Positive charged surface: 423.017  Negative charged surface: 216.974  Volume: 353.875
  Hydrophobic surface: 395.401  Hydrophilic surface: 255.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.