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PUBCHEM-ZINC02127474

 MMsINC code: MMs02874115
Type: Neutral
Formula: C15H17N3O
SMILES:   O(Cc1ccc(cc1)-c1ccccc1C(N)=N)CN
InChI:   InChI=1/C15H17N3O/c16-10-19-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)15(17)18/h1-8H,9-10,16H2,(H3,17,18)

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Potential Energy
Epot(MMFF94)=45.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -3.7772  SlogP: 2.33687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595729  Sterimol/B1: 2.49657  Sterimol/B2: 2.72049  Sterimol/B3: 3.762
  Sterimol/B4: 6.85024  Sterimol/L: 15.9175 
 
 Surface and Volume Properties
  Accessible surface: 499.758  Positive charged surface: 339.742  Negative charged surface: 157.635  Volume: 261.25
  Hydrophobic surface: 311.565  Hydrophilic surface: 188.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02874116
PUBCHEM-ZINC02127474