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NCID-ZINC05843936

 MMsINC code: MMs02506284
Type: Neutral
Formula: C19H14N6
SMILES:   n1n2c(N=C3C(Cc4c3cccc4)=C2)c(N=Nc2ccccc2)c1N
InChI:   InChI=1/C19H14N6/c20-18-17(23-22-14-7-2-1-3-8-14)19-21-16-13(11-25(19)24-18)10-12-6-4-5-9-15(12)16/h1-9,11H,10H2,(H2,20,24)/b23-22+

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Potential Energy
Epot(MMFF94)=98.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.363 g/mol  logS: -4.78954  SlogP: 4.41207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220601  Sterimol/B1: 2.37715  Sterimol/B2: 2.38097  Sterimol/B3: 3.18711
  Sterimol/B4: 7.96035  Sterimol/L: 17.3685 
 
 Surface and Volume Properties
  Accessible surface: 579.428  Positive charged surface: 326.504  Negative charged surface: 252.924  Volume: 309.625
  Hydrophobic surface: 478.675  Hydrophilic surface: 100.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.