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IBS-ZINC00493694

 MMsINC code: MMs01738909
Type: Tautomer
Formula: C18H14N4
SMILES:   n1cnc2ncn(c2c1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C18H14N4/c1-13-7-9-14(10-8-13)16-17-18(20-11-19-16)21-12-22(17)15-5-3-2-4-6-15/h2-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.338 g/mol  logS: -6.05891  SlogP: 3.79092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112709  Sterimol/B1: 2.79174  Sterimol/B2: 3.73891  Sterimol/B3: 3.81505
  Sterimol/B4: 6.80143  Sterimol/L: 12.307 
 
 Surface and Volume Properties
  Accessible surface: 474.151  Positive charged surface: 305.21  Negative charged surface: 166.964  Volume: 279.125
  Hydrophobic surface: 375.011  Hydrophilic surface: 99.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01738908
IBS-ZINC00493694