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IFLAB-ZINC02455609

 MMsINC code: MMs01989233
Type: Tautomer
Formula: C17H19N3
SMILES:   [nH]1c2c(cccc2)c(CCNCc2ccncc2)c1C
InChI:   InChI=1/C17H19N3/c1-13-15(16-4-2-3-5-17(16)20-13)8-11-19-12-14-6-9-18-10-7-14/h2-7,9-10,19-20H,8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -2.2999  SlogP: 3.46999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332917  Sterimol/B1: 2.13441  Sterimol/B2: 2.83372  Sterimol/B3: 3.34143
  Sterimol/B4: 8.28578  Sterimol/L: 16.1572 
 
 Surface and Volume Properties
  Accessible surface: 540.828  Positive charged surface: 373.57  Negative charged surface: 162.263  Volume: 280.25
  Hydrophobic surface: 474.613  Hydrophilic surface: 66.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01989232
IFLAB-ZINC02455609