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ASINEX-ZINC02385171

 MMsINC code: MMs00270693
Type: Neutral
Formula: C9H8N2O2
SMILES:   OC(=O)c1nc2c(n1C)cccc2
InChI:   InChI=1/C9H8N2O2/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13/h2-5H,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.49981  SlogP: 1.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012189  Sterimol/B1: 2.10199  Sterimol/B2: 2.18813  Sterimol/B3: 2.51274
  Sterimol/B4: 6.1547  Sterimol/L: 11.2444 
 
 Surface and Volume Properties
  Accessible surface: 353.781  Positive charged surface: 217.892  Negative charged surface: 135.889  Volume: 161
  Hydrophobic surface: 236.799  Hydrophilic surface: 116.982
 
 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


MMs00270694
ASINEX-ZINC02385171