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PUBCHEM-ZINC05531342

 MMsINC code: MMs03299957
Type: Tautomer
Formula: C19H16N4O
SMILES:   Oc1ccccc1C1C2C(=CCCC2)C(C#N)C(=N)C1(C#N)C#N
InChI:   InChI=1/C19H16N4O/c20-9-15-12-5-1-2-6-13(12)17(14-7-3-4-8-16(14)24)19(10-21,11-22)18(15)23/h3-5,7-8,13,15,17,23-24H,1-2,6H2/b23-18-/t13-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.09309  SlogP: 3.40902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.612127  Sterimol/B1: 3.11382  Sterimol/B2: 3.34983  Sterimol/B3: 6.44021
  Sterimol/B4: 6.74757  Sterimol/L: 10.3304 
 
 Surface and Volume Properties
  Accessible surface: 493.727  Positive charged surface: 257.99  Negative charged surface: 235.737  Volume: 299.25
  Hydrophobic surface: 255.89  Hydrophilic surface: 237.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03299956
PUBCHEM-ZINC05531342