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CHEMBRIDGE-ZINC00304561

 MMsINC code: MMs00604719
Type: Tautomer
Formula: C18H19N3
SMILES:   n1c2c(n(CC=C)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H19N3/c1-4-13-21-17-8-6-5-7-16(17)19-18(21)14-9-11-15(12-10-14)20(2)3/h4-12H,1,13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -4.80789  SlogP: 4.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236339  Sterimol/B1: 2.67527  Sterimol/B2: 3.1179  Sterimol/B3: 4.52761
  Sterimol/B4: 6.16173  Sterimol/L: 15.9142 
 
 Surface and Volume Properties
  Accessible surface: 531.76  Positive charged surface: 354.79  Negative charged surface: 176.97  Volume: 291.375
  Hydrophobic surface: 461.613  Hydrophilic surface: 70.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00604718
CHEMBRIDGE-ZINC00304561