MMsINC Database Search


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MMsINC code: MMs00800988

Type: Neutral
Formula: C₂₂H₁₄N₄O

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C)-c1ccc(cc1)C#N

InChI:

InChI=1/C22H14N4O/c1-14-2-8-19-20(10-14)26-22(25-19)17(13-24)11-18-7-9-21(27-18)16-5-3-15(12-23)4-6-16/h2-11H,1H3,(H,25,26)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7232 kcal/mol

Physical Properties
Molecular Weight: 350.381 g/mol	logS: -7.24224	SlogP: 5.06719	Reactive groups: 0

Topological Properties
Globularity: 0.121038	Sterimol/B1: 2.26509	Sterimol/B2: 2.73254	Sterimol/B3: 5.05289
Sterimol/B4: 9.56778	Sterimol/L: 16.4737

Surface and Volume Properties
Accessible surface: 590.658	Positive charged surface: 315.47	Negative charged surface: 275.188	Volume: 339.5
Hydrophobic surface: 413.972	Hydrophilic surface: 176.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.