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CHEMBRIDGE-ZINC00610041

MMsINC code: MMs00633234

Type: Neutral
Formula: C13H12N4O3
SMILES:   O(C(=O)c1ccccc1NC(=O)Nc1nccnc1)C
InChI:   InChI=1/C13H12N4O3/c1-20-12(18)9-4-2-3-5-10(9)16-13(19)17-11-8-14-6-7-15-11/h2-8H,1H3,(H2,15,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -1.42876  SlogP: 1.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279683  Sterimol/B1: 1.969  Sterimol/B2: 2.44529  Sterimol/B3: 3.10823
  Sterimol/B4: 8.34969  Sterimol/L: 15.4018 
 
 Surface and Volume Properties
  Accessible surface: 496.299  Positive charged surface: 375.652  Negative charged surface: 120.647  Volume: 246
  Hydrophobic surface: 380.4  Hydrophilic surface: 115.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.