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NCID-ZINC01575420

 MMsINC code: MMs02234262
Type: Neutral
Formula: C11H11ClN4O
SMILES:   Clc1ncnc(Nc2ccc(OC)cc2)c1N
InChI:   InChI=1/C11H11ClN4O/c1-17-8-4-2-7(3-5-8)16-11-9(13)10(12)14-6-15-11/h2-6H,13H2,1H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.689 g/mol  logS: -3.03613  SlogP: 2.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245392  Sterimol/B1: 2.52886  Sterimol/B2: 2.99382  Sterimol/B3: 3.73933
  Sterimol/B4: 4.6271  Sterimol/L: 15.78 
 
 Surface and Volume Properties
  Accessible surface: 448.923  Positive charged surface: 282.11  Negative charged surface: 166.813  Volume: 221.125
  Hydrophobic surface: 314.883  Hydrophilic surface: 134.04
 
 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.