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COMGENEX-ZINC00320110

 MMsINC code: MMs01121773
Type: Tautomer
Formula: C17H18ClN3
SMILES:   Clc1ccccc1-c1nc2n(C=CC=C2)c1NC(C)(C)C
InChI:   InChI=1/C17H18ClN3/c1-17(2,3)20-16-15(12-8-4-5-9-13(12)18)19-14-10-6-7-11-21(14)16/h4-11,20H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.805 g/mol  logS: -4.83454  SlogP: 4.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969997  Sterimol/B1: 2.30409  Sterimol/B2: 3.9441  Sterimol/B3: 4.85459
  Sterimol/B4: 7.13153  Sterimol/L: 13.5791 
 
 Surface and Volume Properties
  Accessible surface: 509.462  Positive charged surface: 275.397  Negative charged surface: 234.065  Volume: 285.375
  Hydrophobic surface: 445.206  Hydrophilic surface: 64.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01121772
COMGENEX-ZINC00320110