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CHEMBRIDGE-ZINC00311459

 MMsINC code: MMs00606487
Type: Neutral
Formula: C17H15N3O3
SMILES:   o1nc(nc1C(CC)c1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H15N3O3/c1-2-15(12-6-4-3-5-7-12)17-18-16(19-23-17)13-8-10-14(11-9-13)20(21)22/h3-11,15H,2H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -6.49388  SlogP: 4.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938846  Sterimol/B1: 2.19825  Sterimol/B2: 3.30685  Sterimol/B3: 4.3313
  Sterimol/B4: 7.27183  Sterimol/L: 16.332 
 
 Surface and Volume Properties
  Accessible surface: 556.731  Positive charged surface: 275.267  Negative charged surface: 281.463  Volume: 288
  Hydrophobic surface: 409.718  Hydrophilic surface: 147.013
 
 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.