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CHEMBRIDGE-ZINC00471399

 MMsINC code: MMs00627031
Type: Neutral
Formula: C17H15N3O3
SMILES:   o1nc(nc1C(C)c1ccc([N+](=O)[O-])cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H15N3O3/c1-11-3-5-14(6-4-11)16-18-17(23-19-16)12(2)13-7-9-15(10-8-13)20(21)22/h3-10,12H,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=97.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -6.45258  SlogP: 4.10502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854063  Sterimol/B1: 3.46345  Sterimol/B2: 3.86771  Sterimol/B3: 4.14369
  Sterimol/B4: 5.92804  Sterimol/L: 17.357 
 
 Surface and Volume Properties
  Accessible surface: 563.696  Positive charged surface: 272.504  Negative charged surface: 291.192  Volume: 287.25
  Hydrophobic surface: 415.796  Hydrophilic surface: 147.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.