MMsINC Database Search


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MMsINC code: MMs01000897

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cccc(N2C(=O)c3c(nccc3)C2=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9131 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -3.54813	SlogP: 2.84402	Reactive groups: 0

Topological Properties
Globularity: 0.105489	Sterimol/B1: 2.21436	Sterimol/B2: 3.89453	Sterimol/B3: 4.09674
Sterimol/B4: 6.28387	Sterimol/L: 13.7523

Surface and Volume Properties
Accessible surface: 451.895	Positive charged surface: 214.384	Negative charged surface: 237.511	Volume: 238
Hydrophobic surface: 358.491	Hydrophilic surface: 93.404

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.