MMsINC Database Search


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MMsINC code: MMs03342226

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cc(ccc1)CN1C(=O)c2c(cncc2)C1=O

InChI:

InChI=1/C14H9ClN2O2/c15-10-3-1-2-9(6-10)8-17-13(18)11-4-5-16-7-12(11)14(17)19/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9524 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -3.17878	SlogP: 2.7976	Reactive groups: 0

Topological Properties
Globularity: 0.130972	Sterimol/B1: 2.57878	Sterimol/B2: 3.03082	Sterimol/B3: 4.79038
Sterimol/B4: 5.99301	Sterimol/L: 13.0894

Surface and Volume Properties
Accessible surface: 459.96	Positive charged surface: 248.676	Negative charged surface: 211.284	Volume: 237
Hydrophobic surface: 367.317	Hydrophilic surface: 92.643

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.