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CHEMBRIDGE-ZINC01703131

 MMsINC code: MMs00695042
Type: Neutral
Formula: C16H18N4
SMILES:   N(/NC(=C)c1cc(N)ccc1)=C(/C)\c1cc(N)ccc1
InChI:   InChI=1/C16H18N4/c1-11(13-5-3-7-15(17)9-13)19-20-12(2)14-6-4-8-16(18)10-14/h3-10,19H,1,17-18H2,2H3/b20-12-

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Potential Energy
Epot(MMFF94)=105.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.26065  SlogP: 2.8355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338738  Sterimol/B1: 2.40044  Sterimol/B2: 2.88795  Sterimol/B3: 3.312
  Sterimol/B4: 7.64768  Sterimol/L: 15.2408 
 
 Surface and Volume Properties
  Accessible surface: 524.366  Positive charged surface: 323.24  Negative charged surface: 201.126  Volume: 276
  Hydrophobic surface: 352.279  Hydrophilic surface: 172.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.