MMsINC Database Search


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MMsINC code: MMs00609858

Type: Tautomer
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccccc1CNc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16ClN3/c21-17-6-2-1-5-15(17)13-22-16-11-9-14(10-12-16)20-23-18-7-3-4-8-19(18)24-20/h1-12,22H,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2887 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -6.78889	SlogP: 5.7618	Reactive groups: 0

Topological Properties
Globularity: 0.0258003	Sterimol/B1: 2.39701	Sterimol/B2: 3.66494	Sterimol/B3: 4.24185
Sterimol/B4: 5.84099	Sterimol/L: 20.0462

Surface and Volume Properties
Accessible surface: 595.158	Positive charged surface: 308.482	Negative charged surface: 286.676	Volume: 320.5
Hydrophobic surface: 544.359	Hydrophilic surface: 50.799

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00609857
CHEMBRIDGE-ZINC00360609