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PUBCHEM-ZINC05833697

 MMsINC code: MMs03406846
Type: Neutral
Formula: C15H15IN4
SMILES:   Ic1ccc(cc1)\C(=N/N\C(=N/C)\N)\c1ccccc1
InChI:   InChI=1/C15H15IN4/c1-18-15(17)20-19-14(11-5-3-2-4-6-11)12-7-9-13(16)10-8-12/h2-10H,1H3,(H3,17,18,20)/b19-14-

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Potential Energy
Epot(MMFF94)=97.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.217 g/mol  logS: -4.87045  SlogP: 2.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540989  Sterimol/B1: 2.52187  Sterimol/B2: 2.64188  Sterimol/B3: 3.06653
  Sterimol/B4: 11.4036  Sterimol/L: 12.9725 
 
 Surface and Volume Properties
  Accessible surface: 530.834  Positive charged surface: 278.797  Negative charged surface: 252.038  Volume: 288.5
  Hydrophobic surface: 423.619  Hydrophilic surface: 107.215
 
 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.