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PUBCHEM-ZINC00016568

 MMsINC code: MMs02626655
Type: Neutral
Formula: C14H15ClN6O
SMILES:   Clc1ccc(cc1)C(O)(C(n1nccn1)C)Cn1ncnc1
InChI:   InChI=1/C14H15ClN6O/c1-11(21-17-6-7-18-21)14(22,8-20-10-16-9-19-20)12-2-4-13(15)5-3-12/h2-7,9-11,22H,8H2,1H3/t11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.3044 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: 0.185156  Sterimol/B1: 2.33737  Sterimol/B2: 2.74261  Sterimol/B3: 4.60848
  Sterimol/B4: 7.79024  Sterimol/L: 14.1484 
 
 Surface and Volume Properties
  Accessible surface: 512.272  Positive charged surface: 330.521  Negative charged surface: 181.752  Volume: 284.25
  Hydrophobic surface: 394.959  Hydrophilic surface: 117.313
 
 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.