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APOLLO-ZINC00408051

 MMsINC code: MMs00048847
Type: Neutral
Formula: C5H6N2O2
SMILES:   OC(=O)Cn1ccnc1
InChI:   InChI=1/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: 0.12105  SlogP: 0.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143389  Sterimol/B1: 2.92728  Sterimol/B2: 3.02038  Sterimol/B3: 3.29911
  Sterimol/B4: 4.14327  Sterimol/L: 9.8987 
 
 Surface and Volume Properties
  Accessible surface: 292.313  Positive charged surface: 206.598  Negative charged surface: 85.7143  Volume: 113.625
  Hydrophobic surface: 158.911  Hydrophilic surface: 133.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00048848
APOLLO-ZINC00408051