MMsINC Database Search


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MMsINC code: MMs01661203

Type: Tautomer
Formula: C₂₀H₁₈ClN₃

SMILES:

Clc1ccccc1Cn1c(C)c(cc1C)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C20H18ClN3/c1-14-11-17(19-13-23-10-6-5-9-20(23)22-19)15(2)24(14)12-16-7-3-4-8-18(16)21/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4695 kcal/mol

Physical Properties
Molecular Weight: 335.838 g/mol	logS: -4.4771	SlogP: 5.43404	Reactive groups: 0

Topological Properties
Globularity: 0.083842	Sterimol/B1: 2.13208	Sterimol/B2: 3.34972	Sterimol/B3: 4.44121
Sterimol/B4: 8.06019	Sterimol/L: 15.9065

Surface and Volume Properties
Accessible surface: 563.298	Positive charged surface: 299.268	Negative charged surface: 258.487	Volume: 325.125
Hydrophobic surface: 515.138	Hydrophilic surface: 48.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01661202
ENAMINE-ZINC06314950