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NCID-ZINC05124445

 MMsINC code: MMs02443605
Type: Neutral
Formula: C11H9N3O3
SMILES:   OC(=O)/C(=N\O)/Cc1nc2c(nc1)cccc2
InChI:   InChI=1/C11H9N3O3/c15-11(16)10(14-17)5-7-6-12-8-3-1-2-4-9(8)13-7/h1-4,6,17H,5H2,(H,15,16)/b14-10+

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Potential Energy
Epot(MMFF94)=80.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -1.01444  SlogP: 1.08707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880792  Sterimol/B1: 3.12598  Sterimol/B2: 3.81853  Sterimol/B3: 4.36528
  Sterimol/B4: 4.57512  Sterimol/L: 12.0052 
 
 Surface and Volume Properties
  Accessible surface: 429.781  Positive charged surface: 263.857  Negative charged surface: 165.924  Volume: 203.875
  Hydrophobic surface: 232.507  Hydrophilic surface: 197.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02443606
NCID-ZINC05124445