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CHEMBRIDGE-ZINC04953526

 MMsINC code: MMs00814335
Type: Neutral
Formula: C19H15N5
SMILES:   n1n(nc2c1cc(N\N=C\c1ccccc1)cc2)-c1ccccc1
InChI:   InChI=1/C19H15N5/c1-3-7-15(8-4-1)14-20-21-16-11-12-18-19(13-16)23-24(22-18)17-9-5-2-6-10-17/h1-14,21H/b20-14+

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Potential Energy
Epot(MMFF94)=103.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.364 g/mol  logS: -4.49656  SlogP: 3.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85081e-07  Sterimol/B1: 2.09799  Sterimol/B2: 2.10197  Sterimol/B3: 3.23757
  Sterimol/B4: 4.89304  Sterimol/L: 20.7731 
 
 Surface and Volume Properties
  Accessible surface: 593.538  Positive charged surface: 316.778  Negative charged surface: 276.759  Volume: 307.375
  Hydrophobic surface: 507.322  Hydrophilic surface: 86.216
 
 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.