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CHEMBLOCK-ZINC04142538

 MMsINC code: MMs00543519
Type: Neutral
Formula: C8H10ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])ccc1NCCN
InChI:   InChI=1/C8H10ClN3O2/c9-7-5-6(12(13)14)1-2-8(7)11-4-3-10/h1-2,5,11H,3-4,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.64 g/mol  logS: -2.39722  SlogP: 1.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159725  Sterimol/B1: 2.35334  Sterimol/B2: 2.42472  Sterimol/B3: 2.51994
  Sterimol/B4: 6.36651  Sterimol/L: 13.7937 
 
 Surface and Volume Properties
  Accessible surface: 406.105  Positive charged surface: 203.428  Negative charged surface: 202.677  Volume: 183.75
  Hydrophobic surface: 243.418  Hydrophilic surface: 162.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00543520
CHEMBLOCK-ZINC04142538