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CHEMBLOCK-ZINC00041282

 MMsINC code: MMs00488078
Type: Neutral
Formula: C14H12N4O
SMILES:   Oc1n[nH]c(C)c1C(C(C#N)C#N)c1ccccc1
InChI:   InChI=1/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11,13H,1H3,(H2,17,18,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -2.27233  SlogP: 2.21899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371471  Sterimol/B1: 2.49091  Sterimol/B2: 3.92425  Sterimol/B3: 5.20849
  Sterimol/B4: 6.32272  Sterimol/L: 11.0476 
 
 Surface and Volume Properties
  Accessible surface: 452.803  Positive charged surface: 230.164  Negative charged surface: 222.639  Volume: 242.625
  Hydrophobic surface: 221.498  Hydrophilic surface: 231.305
 
 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


MMs00488079
CHEMBLOCK-ZINC00041282