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IBS-ZINC03859041

 MMsINC code: MMs01871029
Type: Neutral
Formula: C14H12N4O2
SMILES:   Oc1n[nH]c(C)c1C(C(C#N)C#N)c1cc(O)ccc1
InChI:   InChI=1/C14H12N4O2/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(19)5-9/h2-5,10,13,19H,1H3,(H2,17,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -1.91038  SlogP: 1.92459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348368  Sterimol/B1: 2.36651  Sterimol/B2: 4.70776  Sterimol/B3: 4.715
  Sterimol/B4: 6.02305  Sterimol/L: 11.0654 
 
 Surface and Volume Properties
  Accessible surface: 467.807  Positive charged surface: 244.836  Negative charged surface: 222.971  Volume: 248.375
  Hydrophobic surface: 185.533  Hydrophilic surface: 282.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01871030
IBS-ZINC03859041