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CHEMBRIDGE-ZINC03902084

 MMsINC code: MMs00757175
Type: Neutral
Formula: C14H11N5O3
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H11N5O3/c20-13-9(4-3-7-12(13)19(21)22)8-15-18-14-16-10-5-1-2-6-11(10)17-14/h1-8,20H,(H2,16,17,18)/b15-8+

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Potential Energy
Epot(MMFF94)=89.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.274 g/mol  logS: -4.45663  SlogP: 2.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00126276  Sterimol/B1: 2.12534  Sterimol/B2: 2.15339  Sterimol/B3: 4.5767
  Sterimol/B4: 4.76687  Sterimol/L: 16.4403 
 
 Surface and Volume Properties
  Accessible surface: 521.592  Positive charged surface: 285.33  Negative charged surface: 236.262  Volume: 257.625
  Hydrophobic surface: 318.919  Hydrophilic surface: 202.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.