MMsINC Database Search


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MMsINC code: MMs02884177

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(Nc1ccccc1)=CC(=N2)C

InChI:

InChI=1/C19H15ClN4/c1-13-11-18(23-16-5-3-2-4-6-16)24-19(22-13)17(12-21-24)14-7-9-15(20)10-8-14/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.569 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -6.01683	SlogP: 5.22	Reactive groups: 0

Topological Properties
Globularity: 0.0949595	Sterimol/B1: 2.02338	Sterimol/B2: 3.61806	Sterimol/B3: 3.84383
Sterimol/B4: 8.33765	Sterimol/L: 17.3129

Surface and Volume Properties
Accessible surface: 582.87	Positive charged surface: 312.505	Negative charged surface: 270.365	Volume: 314.5
Hydrophobic surface: 541.712	Hydrophilic surface: 41.158

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.