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NCID-ZINC05012601

 MMsINC code: MMs02428094
Type: Neutral
Formula: C13H10N4
SMILES:   [nH]1nc(N=Nc2ccccc2)c2c1cccc2
InChI:   InChI=1/C13H10N4/c1-2-6-10(7-3-1)14-16-13-11-8-4-5-9-12(11)15-17-13/h1-9H,(H,15,17)/b16-14+

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Potential Energy
Epot(MMFF94)=62.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.251 g/mol  logS: -3.87166  SlogP: 3.9783  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26067e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 3.62863
  Sterimol/B4: 5.00016  Sterimol/L: 14.9954 
 
 Surface and Volume Properties
  Accessible surface: 452.055  Positive charged surface: 231.7  Negative charged surface: 214.198  Volume: 215.75
  Hydrophobic surface: 381.986  Hydrophilic surface: 70.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.