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CHEMBRIDGE-ZINC00375393

 MMsINC code: MMs00611053
Type: Neutral
Formula: C15H14ClN5O3
SMILES:   Clc1cc(C(=O)N2CCN(CC2)c2ncccn2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14ClN5O3/c16-11-2-3-13(21(23)24)12(10-11)14(22)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.762 g/mol  logS: -4.32473  SlogP: 2.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134918  Sterimol/B1: 3.46287  Sterimol/B2: 4.37235  Sterimol/B3: 5.04189
  Sterimol/B4: 5.23149  Sterimol/L: 15.0561 
 
 Surface and Volume Properties
  Accessible surface: 542.685  Positive charged surface: 319.643  Negative charged surface: 223.043  Volume: 292.25
  Hydrophobic surface: 419.481  Hydrophilic surface: 123.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.