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APOLLO-ZINC04286840

 MMsINC code: MMs00058404
Type: Neutral
Formula: C5H5ClN4O2
SMILES:   Clc1ncnc(NC)c1[N+](=O)[O-]
InChI:   InChI=1/C5H5ClN4O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.574 g/mol  logS: -2.23124  SlogP: 1.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562663  Sterimol/B1: 2.86397  Sterimol/B2: 2.86556  Sterimol/B3: 4.26613
  Sterimol/B4: 4.83922  Sterimol/L: 10.7293 
 
 Surface and Volume Properties
  Accessible surface: 340.969  Positive charged surface: 178.553  Negative charged surface: 162.416  Volume: 144
  Hydrophobic surface: 178.856  Hydrophilic surface: 162.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.