MMsINC Database Search


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MMsINC code: MMs01581997

Type: Neutral
Formula: C₂₃H₁₆N₄

SMILES:

n1ccccc1/C(=C/c1cn(nc1-c1ccccc1)-c1ccccc1)/C#N

InChI:

InChI=1/C23H16N4/c24-16-19(22-13-7-8-14-25-22)15-20-17-27(21-11-5-2-6-12-21)26-23(20)18-9-3-1-4-10-18/h1-15,17H/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.364 kcal/mol

Physical Properties
Molecular Weight: 348.409 g/mol	logS: -5.46299	SlogP: 4.99848	Reactive groups: 0

Topological Properties
Globularity: 0.0194047	Sterimol/B1: 2.45368	Sterimol/B2: 2.716	Sterimol/B3: 2.96464
Sterimol/B4: 10.8483	Sterimol/L: 16.9454

Surface and Volume Properties
Accessible surface: 622.787	Positive charged surface: 328.031	Negative charged surface: 294.757	Volume: 349.125
Hydrophobic surface: 535.314	Hydrophilic surface: 87.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.