MMsINC Database Search


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MMsINC code: MMs02613718

Type: Neutral
Formula: C₁₉H₁₂N₄

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H12N4/c20-11-14-5-7-16(8-6-14)23-13-15(12-22-23)17-9-10-21-19-4-2-1-3-18(17)19/h1-10,12-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1419 kcal/mol

Physical Properties
Molecular Weight: 296.333 g/mol	logS: -4.90464	SlogP: 3.95918	Reactive groups: 0

Topological Properties
Globularity: 0.040162	Sterimol/B1: 2.25122	Sterimol/B2: 2.53865	Sterimol/B3: 4.13179
Sterimol/B4: 7.24919	Sterimol/L: 17.9015

Surface and Volume Properties
Accessible surface: 542.521	Positive charged surface: 288.02	Negative charged surface: 249.247	Volume: 287.875
Hydrophobic surface: 415.302	Hydrophilic surface: 127.219

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.