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PUBCHEM-ZINC05816663

 MMsINC code: MMs03395759
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C(N\N=C(/C)\c1ccc(N)cc1)Cc1ccccc1
InChI:   InChI=1/C16H17N3O/c1-12(14-7-9-15(17)10-8-14)18-19-16(20)11-13-5-3-2-4-6-13/h2-10H,11,17H2,1H3,(H,19,20)/b18-12-

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Potential Energy
Epot(MMFF94)=104.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.62666  SlogP: 2.35167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614123  Sterimol/B1: 2.14961  Sterimol/B2: 3.04193  Sterimol/B3: 4.23719
  Sterimol/B4: 8.18439  Sterimol/L: 15.9111 
 
 Surface and Volume Properties
  Accessible surface: 536.01  Positive charged surface: 328.097  Negative charged surface: 207.913  Volume: 269.25
  Hydrophobic surface: 421.54  Hydrophilic surface: 114.47
 
 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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Ions/Tautomers related molecules: no related molecules available.