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PUBCHEM-ZINC06092761

 MMsINC code: MMs03538925
Type: Neutral
Formula: C13H13ClN6O
SMILES:   Clc1ccc(cc1)C(O)(Cn1ncnc1)Cn1ncnc1
InChI:   InChI=1/C13H13ClN6O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20/h1-4,7-10,21H,5-6H2

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Potential Energy
Epot(MMFF94)=73.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.741 g/mol  logS: -2.46389  SlogP: 1.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228493  Sterimol/B1: 2.3998  Sterimol/B2: 2.88766  Sterimol/B3: 4.80935
  Sterimol/B4: 6.9392  Sterimol/L: 14.1229 
 
 Surface and Volume Properties
  Accessible surface: 497.474  Positive charged surface: 317.835  Negative charged surface: 179.639  Volume: 267.5
  Hydrophobic surface: 348.168  Hydrophilic surface: 149.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.