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CHEMBRIDGE-ZINC00087965

 MMsINC code: MMs00587110
Type: Neutral
Formula: C15H17N3O3
SMILES:   o1nc(nc1CC1CCCCC1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H17N3O3/c19-18(20)13-8-4-7-12(10-13)15-16-14(21-17-15)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -6.81026  SlogP: 3.76757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642855  Sterimol/B1: 2.45222  Sterimol/B2: 2.695  Sterimol/B3: 4.66182
  Sterimol/B4: 6.18479  Sterimol/L: 16.5977 
 
 Surface and Volume Properties
  Accessible surface: 518.164  Positive charged surface: 300.215  Negative charged surface: 217.949  Volume: 266.125
  Hydrophobic surface: 390.994  Hydrophilic surface: 127.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.