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COMGENEX-ZINC00320315

 MMsINC code: MMs01121890
Type: Tautomer
Formula: C18H20ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1NC(C)(C)C
InChI:   InChI=1/C18H20ClN3/c1-12-6-5-11-22-16(12)20-15(17(22)21-18(2,3)4)13-7-9-14(19)10-8-13/h5-11,21H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.099 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: 0.0852142  Sterimol/B1: 1.99003  Sterimol/B2: 3.16338  Sterimol/B3: 3.98263
  Sterimol/B4: 10.0079  Sterimol/L: 14.9754 
 
 Surface and Volume Properties
  Accessible surface: 542.184  Positive charged surface: 291.574  Negative charged surface: 250.61  Volume: 301.375
  Hydrophobic surface: 485.168  Hydrophilic surface: 57.016
 
 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:


MMs01121889
COMGENEX-ZINC00320315