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PUBCHEM-ZINC05833732

 MMsINC code: MMs03406862
Type: Neutral
Formula: C15H16N4
SMILES:   N(=C(/N\N=C\c1ccc(cc1)-c1ccccc1)\N)/C
InChI:   InChI=1/C15H16N4/c1-17-15(16)19-18-11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H3,16,17,19)/b18-11+

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Potential Energy
Epot(MMFF94)=83.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -4.23861  SlogP: 2.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258142  Sterimol/B1: 2.37467  Sterimol/B2: 2.37526  Sterimol/B3: 2.56884
  Sterimol/B4: 6.39756  Sterimol/L: 17.3143 
 
 Surface and Volume Properties
  Accessible surface: 499.433  Positive charged surface: 311.561  Negative charged surface: 175.932  Volume: 258
  Hydrophobic surface: 362.015  Hydrophilic surface: 137.418
 
 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.