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COMGENEX-ZINC00320355

 MMsINC code: MMs01121906
Type: Tautomer
Formula: C18H20ClN3
SMILES:   Clc1cc(ccc1)-c1nc2n(C=CC=C2C)c1NC(C)(C)C
InChI:   InChI=1/C18H20ClN3/c1-12-7-6-10-22-16(12)20-15(17(22)21-18(2,3)4)13-8-5-9-14(19)11-13/h5-11,21H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.832 g/mol  logS: -4.85149  SlogP: 5.3015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887729  Sterimol/B1: 1.969  Sterimol/B2: 3.12407  Sterimol/B3: 4.01979
  Sterimol/B4: 9.99371  Sterimol/L: 13.7662 
 
 Surface and Volume Properties
  Accessible surface: 544.954  Positive charged surface: 292.142  Negative charged surface: 252.812  Volume: 303.5
  Hydrophobic surface: 485.943  Hydrophilic surface: 59.011
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01121905
COMGENEX-ZINC00320355