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CHEMBLOCK-ZINC00041879

 MMsINC code: MMs00488091
Type: Neutral
Formula: C15H14N4O
SMILES:   Oc1n[nH]c(C)c1C(C(C#N)C#N)c1ccccc1C
InChI:   InChI=1/C15H14N4O/c1-9-5-3-4-6-12(9)14(11(7-16)8-17)13-10(2)18-19-15(13)20/h3-6,11,14H,1-2H3,(H2,18,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -2.74625  SlogP: 2.52741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.498017  Sterimol/B1: 2.51939  Sterimol/B2: 4.08198  Sterimol/B3: 5.63681
  Sterimol/B4: 6.49392  Sterimol/L: 10.8636 
 
 Surface and Volume Properties
  Accessible surface: 464.626  Positive charged surface: 234.868  Negative charged surface: 229.758  Volume: 258.75
  Hydrophobic surface: 240.895  Hydrophilic surface: 223.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00488092
CHEMBLOCK-ZINC00041879