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ENAMINE-ZINC05866285

 MMsINC code: MMs01643678
Type: Neutral
Formula: C16H14N4
SMILES:   n1ncc2c(cccc2)c1N\N=C\c1cc(ccc1)C
InChI:   InChI=1/C16H14N4/c1-12-5-4-6-13(9-12)10-17-19-16-15-8-3-2-7-14(15)11-18-20-16/h2-11H,1H3,(H,19,20)/b17-10+

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Potential Energy
Epot(MMFF94)=97.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -4.40465  SlogP: 3.38422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00234024  Sterimol/B1: 2.10453  Sterimol/B2: 2.51228  Sterimol/B3: 3.25605
  Sterimol/B4: 5.66159  Sterimol/L: 17.1015 
 
 Surface and Volume Properties
  Accessible surface: 515.571  Positive charged surface: 294.552  Negative charged surface: 210.398  Volume: 263.5
  Hydrophobic surface: 431.179  Hydrophilic surface: 84.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.