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IBS-ZINC02419453

 MMsINC code: MMs01857923
Type: Neutral
Formula: C19H16N4
SMILES:   n12ncc(c1N=C(C=C2Nc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C19H16N4/c1-14-12-18(22-16-10-6-3-7-11-16)23-19(21-14)17(13-20-23)15-8-4-2-5-9-15/h2-13,22H,1H3

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Potential Energy
Epot(MMFF94)=118.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.28254  SlogP: 4.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960099  Sterimol/B1: 2.01984  Sterimol/B2: 3.60562  Sterimol/B3: 3.82718
  Sterimol/B4: 8.34239  Sterimol/L: 16.1102 
 
 Surface and Volume Properties
  Accessible surface: 558.259  Positive charged surface: 338.283  Negative charged surface: 219.976  Volume: 298.5
  Hydrophobic surface: 517.73  Hydrophilic surface: 40.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.