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PUBCHEM-ZINC05337536

 MMsINC code: MMs03244055
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=[N+]([O-])c1c2nnn(c2ccc1)CNc1ccc(cc1)C
InChI:   InChI=1/C14H13N5O2/c1-10-5-7-11(8-6-10)15-9-18-12-3-2-4-13(19(20)21)14(12)16-17-18/h2-8,15H,9H2,1H3

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Potential Energy
Epot(MMFF94)=80.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.61112  SlogP: 2.98392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608239  Sterimol/B1: 3.54114  Sterimol/B2: 3.79955  Sterimol/B3: 4.20648
  Sterimol/B4: 4.5471  Sterimol/L: 17.2069 
 
 Surface and Volume Properties
  Accessible surface: 511.26  Positive charged surface: 243.073  Negative charged surface: 268.187  Volume: 258.875
  Hydrophobic surface: 356.819  Hydrophilic surface: 154.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.