MMsINC Database Search


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MMsINC code: MMs02653218

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1cc(ccc1)-c1nc2n(C=CC=N2)c1NCc1ccccc1

InChI:

InChI=1/C19H15ClN4/c20-16-9-4-8-15(12-16)17-18(22-13-14-6-2-1-3-7-14)24-11-5-10-21-19(24)23-17/h1-12,22H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.702 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -6.06819	SlogP: 5.2686	Reactive groups: 0

Topological Properties
Globularity: 0.098376	Sterimol/B1: 3.60918	Sterimol/B2: 3.73763	Sterimol/B3: 4.73351
Sterimol/B4: 9.18781	Sterimol/L: 13.8942

Surface and Volume Properties
Accessible surface: 580.24	Positive charged surface: 292.773	Negative charged surface: 287.466	Volume: 312.75
Hydrophobic surface: 497.669	Hydrophilic surface: 82.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.