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SIAL-ZINC00408859

 MMsINC code: MMs03912967
Type: Neutral
Formula: C14H10N4
SMILES:   [nH]1nc(c2nnc3c4c(ccc3c12)cccc4)C
InChI:   InChI=1/C14H10N4/c1-8-12-14(18-15-8)11-7-6-9-4-2-3-5-10(9)13(11)17-16-12/h2-7H,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=73.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.262 g/mol  logS: -4.40903  SlogP: 2.96772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511081  Sterimol/B1: 2.09745  Sterimol/B2: 2.5118  Sterimol/B3: 3.05992
  Sterimol/B4: 5.52199  Sterimol/L: 14.3701 
 
 Surface and Volume Properties
  Accessible surface: 432.724  Positive charged surface: 224.699  Negative charged surface: 191.868  Volume: 220.5
  Hydrophobic surface: 331.331  Hydrophilic surface: 101.393
 
 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.