MMsINC Database Search


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MMsINC code: MMs00758939

Type: Tautomer
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccccc1\C=C/C(=O)c1cccnc1

InChI:

InChI=1/C14H10ClNO/c15-13-6-2-1-4-11(13)7-8-14(17)12-5-3-9-16-10-12/h1-10H/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.279 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -3.43966	SlogP: 3.6311	Reactive groups: 1

Topological Properties
Globularity: 0.0521768	Sterimol/B1: 2.16026	Sterimol/B2: 2.37475	Sterimol/B3: 4.45348
Sterimol/B4: 5.86064	Sterimol/L: 13.8517

Surface and Volume Properties
Accessible surface: 441.813	Positive charged surface: 237.644	Negative charged surface: 204.168	Volume: 228.5
Hydrophobic surface: 412.88	Hydrophilic surface: 28.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00758938
CHEMBRIDGE-ZINC04010820