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AURORAFEINCHEMIE-ZINC01703681

 MMsINC code: MMs00448817
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=C1NC(=O)Nc2ncccc12
InChI:   InChI=1/C7H5N3O2/c11-6-4-2-1-3-8-5(4)9-7(12)10-6/h1-3H,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -0.99102  SlogP: 0.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75098e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09744  Sterimol/B3: 3.96329
  Sterimol/B4: 4.0408  Sterimol/L: 10.134 
 
 Surface and Volume Properties
  Accessible surface: 308.032  Positive charged surface: 186.541  Negative charged surface: 121.492  Volume: 136
  Hydrophobic surface: 129.379  Hydrophilic surface: 178.653
 
 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: no related molecules available.