MMsINC Database Search


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MMsINC code: MMs02131925

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cc(N2C(=O)c3c(cncc3)C2=O)c(cc1)C

InChI:

InChI=1/C14H9ClN2O2/c1-8-2-3-9(15)6-12(8)17-13(18)10-4-5-16-7-11(10)14(17)19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1844 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -3.39521	SlogP: 2.84402	Reactive groups: 0

Topological Properties
Globularity: 0.129571	Sterimol/B1: 2.2194	Sterimol/B2: 3.94126	Sterimol/B3: 4.07976
Sterimol/B4: 7.35043	Sterimol/L: 13.7607

Surface and Volume Properties
Accessible surface: 456.585	Positive charged surface: 229.469	Negative charged surface: 227.116	Volume: 237.125
Hydrophobic surface: 374.527	Hydrophilic surface: 82.058

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.