MMsINC Database Search


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MMsINC code: MMs01082770

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cc2c(cc1)C(=O)N(Cc1ccncc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5618 kcal/mol

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

Topological Properties
Globularity: 0.11398	Sterimol/B1: 2.83208	Sterimol/B2: 3.2894	Sterimol/B3: 4.35
Sterimol/B4: 4.70458	Sterimol/L: 13.7385

Surface and Volume Properties
Accessible surface: 463.885	Positive charged surface: 253.512	Negative charged surface: 210.373	Volume: 238.625
Hydrophobic surface: 370.074	Hydrophilic surface: 93.811

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.