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COMGENEX-ZINC04752089

 MMsINC code: MMs01156945
Type: Tautomer
Formula: C16H17ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(NC(C)(C)C)c(n2)-c1ncccc1
InChI:   InChI=1/C16H17ClN4/c1-16(2,3)20-15-14(12-6-4-5-9-18-12)19-13-8-7-11(17)10-21(13)15/h4-10,20H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.793 g/mol  logS: -3.64174  SlogP: 4.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740734  Sterimol/B1: 2.38341  Sterimol/B2: 4.12998  Sterimol/B3: 4.74766
  Sterimol/B4: 6.95668  Sterimol/L: 14.6763 
 
 Surface and Volume Properties
  Accessible surface: 506.91  Positive charged surface: 289.001  Negative charged surface: 217.909  Volume: 279
  Hydrophobic surface: 430.105  Hydrophilic surface: 76.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01156944
COMGENEX-ZINC04752089