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PUBCHEM-ZINC01093683

 MMsINC code: MMs02768388
Type: Neutral
Formula: C18H16N4O3
SMILES:   Oc1ccccc1\C=N\c1c(n(nc1C)-c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C18H16N4O3/c1-12-18(19-11-14-5-3-4-6-17(14)23)13(2)21(20-12)15-7-9-16(10-8-15)22(24)25/h3-11,23H,1-2H3/b19-11+

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Potential Energy
Epot(MMFF94)=112.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.51859  SlogP: 3.85354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559279  Sterimol/B1: 2.12865  Sterimol/B2: 2.97524  Sterimol/B3: 4.49781
  Sterimol/B4: 7.3165  Sterimol/L: 18.8062 
 
 Surface and Volume Properties
  Accessible surface: 589.821  Positive charged surface: 302.816  Negative charged surface: 287.006  Volume: 313.875
  Hydrophobic surface: 450.862  Hydrophilic surface: 138.959
 
 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.