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CHEMBRIDGE-ZINC00618170

 MMsINC code: MMs00635159
Type: Neutral
Formula: C16H15N3O2
SMILES:   O(c1cc(OCCn2ncnc2)ccc1)c1ccccc1
InChI:   InChI=1/C16H15N3O2/c1-2-5-14(6-3-1)21-16-8-4-7-15(11-16)20-10-9-19-13-17-12-18-19/h1-8,11-13H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.50482  SlogP: 3.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673523  Sterimol/B1: 2.12506  Sterimol/B2: 2.90612  Sterimol/B3: 4.38379
  Sterimol/B4: 6.24154  Sterimol/L: 17.5533 
 
 Surface and Volume Properties
  Accessible surface: 546.508  Positive charged surface: 358.241  Negative charged surface: 188.267  Volume: 274.625
  Hydrophobic surface: 466.202  Hydrophilic surface: 80.306
 
 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.