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IBS-ZINC00376847

 MMsINC code: MMs01735386
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(N1CCN(CC1)c1ncccc1)c1ccncc1
InChI:   InChI=1/C15H16N4O/c20-15(13-4-7-16-8-5-13)19-11-9-18(10-12-19)14-3-1-2-6-17-14/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -1.09059  SlogP: 1.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785974  Sterimol/B1: 3.49953  Sterimol/B2: 3.63561  Sterimol/B3: 4.35273
  Sterimol/B4: 4.56026  Sterimol/L: 15.0975 
 
 Surface and Volume Properties
  Accessible surface: 497.517  Positive charged surface: 372.05  Negative charged surface: 125.467  Volume: 261
  Hydrophobic surface: 424.879  Hydrophilic surface: 72.638
 
 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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Ions/Tautomers related molecules: no related molecules available.