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NCID-ZINC01582782

 MMsINC code: MMs02239752
Type: Neutral
Formula: C17H12N4
SMILES:   n12ncc(c1N=NC=C2c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H12N4/c1-3-7-13(8-4-1)15-11-19-21-16(12-18-20-17(15)21)14-9-5-2-6-10-14/h1-12H

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Potential Energy
Epot(MMFF94)=80.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.311 g/mol  logS: -4.77637  SlogP: 4.31139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417682  Sterimol/B1: 2.97446  Sterimol/B2: 3.38522  Sterimol/B3: 3.8561
  Sterimol/B4: 4.19711  Sterimol/L: 16.4722 
 
 Surface and Volume Properties
  Accessible surface: 505.798  Positive charged surface: 280.371  Negative charged surface: 225.427  Volume: 264.875
  Hydrophobic surface: 493.457  Hydrophilic surface: 12.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.