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ASINEX-ZINC04142170

 MMsINC code: MMs00310357
Type: Neutral
Formula: C8H10ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(NCCN)cc1
InChI:   InChI=1/C8H10ClN3O2/c9-6-1-2-7(11-4-3-10)8(5-6)12(13)14/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)=60.2757 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: 0.0256263  Sterimol/B1: 2.49431  Sterimol/B2: 2.5322  Sterimol/B3: 2.54908
  Sterimol/B4: 6.75978  Sterimol/L: 13.3372 
 
 Surface and Volume Properties
  Accessible surface: 402.852  Positive charged surface: 200.613  Negative charged surface: 202.239  Volume: 183.375
  Hydrophobic surface: 250.41  Hydrophilic surface: 152.442
 
 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


MMs00310358
ASINEX-ZINC04142170