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PUBCHEM-ZINC06735432

 MMsINC code: MMs03849613
Type: Neutral
Formula: C7H6ClN3O
SMILES:   Clc1nc(OC)nc2[nH]ccc12
InChI:   InChI=1/C7H6ClN3O/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.598 g/mol  logS: -3.51237  SlogP: 1.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124322  Sterimol/B1: 2.37454  Sterimol/B2: 2.37459  Sterimol/B3: 3.40862
  Sterimol/B4: 5.35761  Sterimol/L: 11.7963 
 
 Surface and Volume Properties
  Accessible surface: 352.014  Positive charged surface: 201.829  Negative charged surface: 143.645  Volume: 152.875
  Hydrophobic surface: 243.246  Hydrophilic surface: 108.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.