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NCID-ZINC05539978

 MMsINC code: MMs02471419
Type: Neutral
Formula: C18H20N6O5
SMILES:   O1C(CO)C(O)C(NC(=O)c2cc(OC)ccc2)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C18H20N6O5/c1-28-10-4-2-3-9(5-10)17(27)23-12-14(26)11(6-25)29-18(12)24-8-22-13-15(19)20-7-21-16(13)24/h2-5,7-8,11-12,14,18,25-26H,6H2,1H3,(H,23,27)(H2,19,20,21)/t11-,12-,14+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.395 g/mol  logS: -3.15607  SlogP: -0.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890187  Sterimol/B1: 2.78326  Sterimol/B2: 5.03924  Sterimol/B3: 5.92525
  Sterimol/B4: 7.85188  Sterimol/L: 16.2846 
 
 Surface and Volume Properties
  Accessible surface: 647.948  Positive charged surface: 474.877  Negative charged surface: 173.071  Volume: 351.625
  Hydrophobic surface: 362.942  Hydrophilic surface: 285.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.