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CHEMBLOCK-ZINC00041882

 MMsINC code: MMs00488096
Type: Tautomer
Formula: C15H14N4O2
SMILES:   O(C)c1ccccc1C(C(C#N)C#N)C1C(=NNC1=O)C
InChI:   InChI=1/C15H14N4O2/c1-9-13(15(20)19-18-9)14(10(7-16)8-17)11-5-3-4-6-12(11)21-2/h3-6,10,13-14H,1-2H3,(H,19,20)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.47936  SlogP: 1.56407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36454  Sterimol/B1: 3.79985  Sterimol/B2: 4.14035  Sterimol/B3: 5.4007
  Sterimol/B4: 5.93595  Sterimol/L: 11.0724 
 
 Surface and Volume Properties
  Accessible surface: 477.26  Positive charged surface: 266.686  Negative charged surface: 210.574  Volume: 261
  Hydrophobic surface: 258.402  Hydrophilic surface: 218.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00488095
CHEMBLOCK-ZINC00041882