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APOLLO-ZINC00160952

 MMsINC code: MMs00046008
Type: Neutral
Formula: C9H5Cl2N3O2
SMILES:   Clc1n(cnc1Cl)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H5Cl2N3O2/c10-8-9(11)13(5-12-8)6-1-3-7(4-2-6)14(15)16/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.064 g/mol  logS: -4.5883  SlogP: 3.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457861  Sterimol/B1: 2.4086  Sterimol/B2: 3.05759  Sterimol/B3: 3.14272
  Sterimol/B4: 5.36558  Sterimol/L: 13.7731 
 
 Surface and Volume Properties
  Accessible surface: 413.878  Positive charged surface: 128.128  Negative charged surface: 285.75  Volume: 196.875
  Hydrophobic surface: 301.461  Hydrophilic surface: 112.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.