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IBS-ZINC02392924

 MMsINC code: MMs01849283
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1c2c(ncnc2NCCCOCC)c2c1cccc2
InChI:   InChI=1/C15H17N3O2/c1-2-19-9-5-8-16-15-14-13(17-10-18-15)11-6-3-4-7-12(11)20-14/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -4.32789  SlogP: 3.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943717  Sterimol/B1: 2.37486  Sterimol/B2: 2.37582  Sterimol/B3: 3.39852
  Sterimol/B4: 6.78114  Sterimol/L: 19.1188 
 
 Surface and Volume Properties
  Accessible surface: 548.98  Positive charged surface: 402.633  Negative charged surface: 140.437  Volume: 268.875
  Hydrophobic surface: 416.448  Hydrophilic surface: 132.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.