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NCID-ZINC05495459

 MMsINC code: MMs02467082
Type: Neutral
Formula: C13H9N3O2
SMILES:   OC(=O)c1ccc2nc3c(nc2c1N)cccc3
InChI:   InChI=1/C13H9N3O2/c14-11-7(13(17)18)5-6-10-12(11)16-9-4-2-1-3-8(9)15-10/h1-6H,14H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=99.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -2.18984  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000174305  Sterimol/B1: 2.10162  Sterimol/B2: 2.11696  Sterimol/B3: 4.1407
  Sterimol/B4: 4.52547  Sterimol/L: 14.3717 
 
 Surface and Volume Properties
  Accessible surface: 427.855  Positive charged surface: 254.641  Negative charged surface: 173.214  Volume: 213.375
  Hydrophobic surface: 243.535  Hydrophilic surface: 184.32
 
 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


MMs02467083
NCID-ZINC05495459