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PUBCHEM-ZINC01442676

 MMsINC code: MMs02806058
Type: Neutral
Formula: C14H14ClN5O2
SMILES:   Clc1ccc(OCC(O)Cn2c3ncnc(N)c3nc2)cc1
InChI:   InChI=1/C14H14ClN5O2/c15-9-1-3-11(4-2-9)22-6-10(21)5-20-8-19-12-13(16)17-7-18-14(12)20/h1-4,7-8,10,21H,5-6H2,(H2,16,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.752 g/mol  logS: -3.77456  SlogP: 1.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055696  Sterimol/B1: 2.41363  Sterimol/B2: 3.72663  Sterimol/B3: 4.78759
  Sterimol/B4: 5.11687  Sterimol/L: 18.8606 
 
 Surface and Volume Properties
  Accessible surface: 550.359  Positive charged surface: 353.096  Negative charged surface: 197.263  Volume: 278.125
  Hydrophobic surface: 362.274  Hydrophilic surface: 188.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.