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NCID-ZINC01576917

 MMsINC code: MMs02235339
Type: Neutral
Formula: C18H16N6
SMILES:   n1n(c2N=C(N\C(=N\Nc3ccccc3)\c2c1)C)-c1ccccc1
InChI:   InChI=1/C18H16N6/c1-13-20-17(23-22-14-8-4-2-5-9-14)16-12-19-24(18(16)21-13)15-10-6-3-7-11-15/h2-12,22H,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=105.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.368 g/mol  logS: -4.2799  SlogP: 3.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189048  Sterimol/B1: 1.969  Sterimol/B2: 2.55312  Sterimol/B3: 3.20851
  Sterimol/B4: 7.92078  Sterimol/L: 18.6739 
 
 Surface and Volume Properties
  Accessible surface: 593.911  Positive charged surface: 341.302  Negative charged surface: 252.609  Volume: 307.875
  Hydrophobic surface: 524.666  Hydrophilic surface: 69.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.