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CHEMBLOCK-ZINC00330532

 MMsINC code: MMs00504168
Type: Neutral
Formula: C9H7N3O
SMILES:   O=C(N)c1nc2c(nc1)cccc2
InChI:   InChI=1/C9H7N3O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.175 g/mol  logS: -1.08912  SlogP: 0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82606e-07  Sterimol/B1: 2.09712  Sterimol/B2: 2.09765  Sterimol/B3: 3.90687
  Sterimol/B4: 4.09763  Sterimol/L: 11.6264 
 
 Surface and Volume Properties
  Accessible surface: 347.972  Positive charged surface: 212.151  Negative charged surface: 135.821  Volume: 159.25
  Hydrophobic surface: 200.233  Hydrophilic surface: 147.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.