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NCID-ZINC01631245

 MMsINC code: MMs02276250
Type: Neutral
Formula: C9H8N2O2
SMILES:   OC(=O)c1c2c([nH]c1)cc(N)cc2
InChI:   InChI=1/C9H8N2O2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,10H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.36506  SlogP: 1.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03041e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.46039
  Sterimol/B4: 5.64803  Sterimol/L: 11.9439 
 
 Surface and Volume Properties
  Accessible surface: 354.261  Positive charged surface: 202.697  Negative charged surface: 145.179  Volume: 161.375
  Hydrophobic surface: 148.094  Hydrophilic surface: 206.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02276251
NCID-ZINC01631245