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ENAMINE-ZINC06589185

 MMsINC code: MMs01680234
Type: Tautomer
Formula: C18H16N4
SMILES:   n1c2c(n(C)c1-c1cn(nc1-c1ccccc1)C)cccc2
InChI:   InChI=1/C18H16N4/c1-21-12-14(17(20-21)13-8-4-3-5-9-13)18-19-15-10-6-7-11-16(15)22(18)2/h3-12H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.354 g/mol  logS: -5.10948  SlogP: 4.3592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922023  Sterimol/B1: 2.24705  Sterimol/B2: 3.00149  Sterimol/B3: 3.80014
  Sterimol/B4: 9.87233  Sterimol/L: 13.7412 
 
 Surface and Volume Properties
  Accessible surface: 533.472  Positive charged surface: 346.914  Negative charged surface: 186.558  Volume: 291.375
  Hydrophobic surface: 487.251  Hydrophilic surface: 46.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01680233
ENAMINE-ZINC06589185