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KEYORGANICS-ZINC01397293

 MMsINC code: MMs02103982
Type: Tautomer
Formula: C15H16ClN3
SMILES:   Clc1ccc(cc1)/C(=N\C(C)C)/Nc1cccnc1
InChI:   InChI=1/C15H16ClN3/c1-11(2)18-15(12-5-7-13(16)8-6-12)19-14-4-3-9-17-10-14/h3-11H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.767 g/mol  logS: -3.58021  SlogP: 4.0021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125564  Sterimol/B1: 2.30144  Sterimol/B2: 2.37647  Sterimol/B3: 4.74451
  Sterimol/B4: 7.04854  Sterimol/L: 15.3934 
 
 Surface and Volume Properties
  Accessible surface: 510.201  Positive charged surface: 300.567  Negative charged surface: 209.634  Volume: 268.5
  Hydrophobic surface: 435.275  Hydrophilic surface: 74.926
 
 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:


MMs02103981
KEYORGANICS-ZINC01397293