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IBS-ZINC05210447

 MMsINC code: MMs01931655
Type: Tautomer
Formula: C21H18N4O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(C(C#N)C#N)C1C(=NNC1=O)C
InChI:   InChI=1/C21H18N4O2/c1-14-19(21(26)25-24-14)20(17(11-22)12-23)16-8-5-9-18(10-16)27-13-15-6-3-2-4-7-15/h2-10,17,19-20H,13H2,1H3,(H,25,26)/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=99.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.24726  SlogP: 3.40087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13331  Sterimol/B1: 2.30781  Sterimol/B2: 3.28503  Sterimol/B3: 5.86161
  Sterimol/B4: 8.24643  Sterimol/L: 16.8721 
 
 Surface and Volume Properties
  Accessible surface: 612.586  Positive charged surface: 326.262  Negative charged surface: 286.324  Volume: 343
  Hydrophobic surface: 388.697  Hydrophilic surface: 223.889
 
 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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MMs01931654
IBS-ZINC05210447