MMsINC Database Search


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MMsINC code: MMs00042109

Type: Neutral
Formula: C₁₆H₁₀ClNO₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C16H10ClNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.241 kcal/mol

Physical Properties
Molecular Weight: 283.714 g/mol	logS: -5.07229	SlogP: 4.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0427326	Sterimol/B1: 2.75182	Sterimol/B2: 3.67902	Sterimol/B3: 3.94301
Sterimol/B4: 6.94012	Sterimol/L: 14.1955

Surface and Volume Properties
Accessible surface: 480.504	Positive charged surface: 225.24	Negative charged surface: 245.505	Volume: 252.375
Hydrophobic surface: 380.014	Hydrophilic surface: 100.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00042110
APOLLO-ZINC00035539