MMsINC Database Search


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MMsINC code: MMs00879911

Type: Tautomer
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C17H16ClN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)19-12-13-7-9-14(18)10-8-13/h2-10H,1,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5681 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.09521	SlogP: 5.0206	Reactive groups: 0

Topological Properties
Globularity: 0.0720008	Sterimol/B1: 2.156	Sterimol/B2: 3.14177	Sterimol/B3: 4.0779
Sterimol/B4: 8.19996	Sterimol/L: 17.0519

Surface and Volume Properties
Accessible surface: 554.992	Positive charged surface: 294.229	Negative charged surface: 260.763	Volume: 291.625
Hydrophobic surface: 465.544	Hydrophilic surface: 89.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00879910
CHEMDIV-ZINC02478052