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CHEMBLOCK-ZINC00077606

 MMsINC code: MMs00494273
Type: Tautomer
Formula: C15H14N4O2
SMILES:   O(C)c1ccc(cc1)C(C(C#N)C#N)C1C(=NNC1=O)C
InChI:   InChI=1/C15H14N4O2/c1-9-13(15(20)19-18-9)14(11(7-16)8-17)10-3-5-12(21-2)6-4-10/h3-6,11,13-14H,1-2H3,(H,19,20)/t13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.169 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: 0.300935  Sterimol/B1: 2.31124  Sterimol/B2: 2.46807  Sterimol/B3: 6.4586
  Sterimol/B4: 7.28108  Sterimol/L: 13.8436 
 
 Surface and Volume Properties
  Accessible surface: 483.142  Positive charged surface: 275.98  Negative charged surface: 207.162  Volume: 261.75
  Hydrophobic surface: 251.432  Hydrophilic surface: 231.71
 
 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:


MMs00494271
CHEMBLOCK-ZINC00077606