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PUBCHEM-ZINC05603277

 MMsINC code: MMs03321480
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=[N+]([O-])c1c2nnn(c2ccc1)CNCc1ccccc1
InChI:   InChI=1/C14H13N5O2/c20-19(21)13-8-4-7-12-14(13)16-17-18(12)10-15-9-11-5-2-1-3-6-11/h1-8,15H,9-10H2

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Potential Energy
Epot(MMFF94)=70.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.08124  SlogP: 2.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989053  Sterimol/B1: 2.41074  Sterimol/B2: 3.5891  Sterimol/B3: 5.04709
  Sterimol/B4: 5.06058  Sterimol/L: 15.8321 
 
 Surface and Volume Properties
  Accessible surface: 515.047  Positive charged surface: 248.728  Negative charged surface: 266.319  Volume: 259.125
  Hydrophobic surface: 357.1  Hydrophilic surface: 157.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.