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MMsINC code: MMs02034875

Type: Tautomer
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1cc(ccc1)C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H18ClN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.822 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -5.10784	SlogP: 5.82172	Reactive groups: 0

Topological Properties
Globularity: 0.401887	Sterimol/B1: 2.38279	Sterimol/B2: 4.98578	Sterimol/B3: 6.31102
Sterimol/B4: 9.5708	Sterimol/L: 14.3209

Surface and Volume Properties
Accessible surface: 588.554	Positive charged surface: 308.221	Negative charged surface: 277.113	Volume: 334.625
Hydrophobic surface: 532.805	Hydrophilic surface: 55.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02034874
IFLAB-ZINC04276291