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APOLLO-ZINC04280783

 MMsINC code: MMs00058095
Type: Neutral
Formula: C8H9ClN6O2
SMILES:   Clc1ccc([N+](=O)[O-])cc1NC(NC(N)=N)=N
InChI:   InChI=1/C8H9ClN6O2/c9-5-2-1-4(15(16)17)3-6(5)13-8(12)14-7(10)11/h1-3H,(H6,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.653 g/mol  logS: -3.68875  SlogP: 1.07794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260269  Sterimol/B1: 2.42765  Sterimol/B2: 2.9032  Sterimol/B3: 5.03296
  Sterimol/B4: 5.40781  Sterimol/L: 13.0997 
 
 Surface and Volume Properties
  Accessible surface: 433.177  Positive charged surface: 205.034  Negative charged surface: 228.143  Volume: 202.375
  Hydrophobic surface: 167.689  Hydrophilic surface: 265.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00058096
APOLLO-ZINC04280783