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PUBCHEM-ZINC06487549

 MMsINC code: MMs03762392
Type: Neutral
Formula: C14H15ClN6O
SMILES:   Clc1ccc(cc1)C(O)(C(n1nncc1)C)Cn1ncnc1
InChI:   InChI=1/C14H15ClN6O/c1-11(21-7-6-17-19-21)14(22,8-20-10-16-9-18-20)12-2-4-13(15)5-3-12/h2-7,9-11,22H,8H2,1H3/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=76.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.768 g/mol  logS: -2.1489  SlogP: 2.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293291  Sterimol/B1: 2.21888  Sterimol/B2: 3.29461  Sterimol/B3: 4.66048
  Sterimol/B4: 9.13787  Sterimol/L: 12.2192 
 
 Surface and Volume Properties
  Accessible surface: 498.833  Positive charged surface: 298.947  Negative charged surface: 199.886  Volume: 282.875
  Hydrophobic surface: 357.978  Hydrophilic surface: 140.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.