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PUBCHEM-ZINC01459907

 MMsINC code: MMs02808530
Type: Neutral
Formula: C9H7N3O2
SMILES:   OC(=O)c1nc2c(nc1N)cccc2
InChI:   InChI=1/C9H7N3O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H2,10,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -0.83854  SlogP: 0.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000299266  Sterimol/B1: 2.10337  Sterimol/B2: 2.11407  Sterimol/B3: 3.10755
  Sterimol/B4: 5.13411  Sterimol/L: 11.3925 
 
 Surface and Volume Properties
  Accessible surface: 362.759  Positive charged surface: 214.763  Negative charged surface: 147.997  Volume: 164.5
  Hydrophobic surface: 159.451  Hydrophilic surface: 203.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02808531
PUBCHEM-ZINC01459907