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MAYBRIDGE-ZINC00083530

 MMsINC code: MMs02129285
Type: Tautomer
Formula: C15H19N3
SMILES:   [nH]1c2c(CCNC23N(CCC3)C)c2c1cccc2
InChI:   InChI=1/C15H19N3/c1-18-10-4-8-15(18)14-12(7-9-16-15)11-5-2-3-6-13(11)17-14/h2-3,5-6,16-17H,4,7-10H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -2.2583  SlogP: 2.50347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103054  Sterimol/B1: 2.18486  Sterimol/B2: 3.8782  Sterimol/B3: 5.09056
  Sterimol/B4: 5.24947  Sterimol/L: 12.5778 
 
 Surface and Volume Properties
  Accessible surface: 450.018  Positive charged surface: 330.918  Negative charged surface: 114.039  Volume: 246.75
  Hydrophobic surface: 418.361  Hydrophilic surface: 31.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02129284
MAYBRIDGE-ZINC00083530