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MMsINC code: MMs00785153

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O(C)c1cc2nc([nH]c2cc1)/C(=C/c1n(ccc1)-c1ccccc1)/C#N

InChI:

InChI=1/C21H16N4O/c1-26-18-9-10-19-20(13-18)24-21(23-19)15(14-22)12-17-8-5-11-25(17)16-6-3-2-4-7-16/h2-13H,1H3,(H,23,24)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.44 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -4.63503	SlogP: 4.42638	Reactive groups: 0

Topological Properties
Globularity: 0.280562	Sterimol/B1: 4.0044	Sterimol/B2: 5.18907	Sterimol/B3: 5.77642
Sterimol/B4: 5.80386	Sterimol/L: 13.5218

Surface and Volume Properties
Accessible surface: 559.834	Positive charged surface: 342.686	Negative charged surface: 217.148	Volume: 332.625
Hydrophobic surface: 448.822	Hydrophilic surface: 111.012

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.