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OTAVA-ZINC01773039

 MMsINC code: MMs02561804
Type: Tautomer
Formula: C18H18Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1nc(NCCN(C)C)c2c(n1)cccc2
InChI:   InChI=1/C18H18Cl2N4/c1-24(2)10-9-21-17-14-5-3-4-6-16(14)22-18(23-17)13-8-7-12(19)11-15(13)20/h3-8,11H,9-10H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.276 g/mol  logS: -6.29427  SlogP: 4.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254142  Sterimol/B1: 2.32295  Sterimol/B2: 3.95165  Sterimol/B3: 5.82923
  Sterimol/B4: 8.87631  Sterimol/L: 15.0387 
 
 Surface and Volume Properties
  Accessible surface: 599.725  Positive charged surface: 354.622  Negative charged surface: 232.67  Volume: 332.5
  Hydrophobic surface: 553.197  Hydrophilic surface: 46.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02561803
OTAVA-ZINC01773039