MMsINC Database Search


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MMsINC code: MMs00837720

Type: Neutral
Formula: C₁₁H₉ClN₂O

SMILES:

Clc1cc2c3c([nH]c2cc1)C(=O)NCC3

InChI:

InChI=1/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0029 kcal/mol

Physical Properties
Molecular Weight: 220.659 g/mol	logS: -2.89199	SlogP: 2.10717	Reactive groups: 0

Topological Properties
Globularity: 0.0276953	Sterimol/B1: 2.88198	Sterimol/B2: 2.88616	Sterimol/B3: 4.04671
Sterimol/B4: 4.65198	Sterimol/L: 11.8342

Surface and Volume Properties
Accessible surface: 397.8	Positive charged surface: 212.967	Negative charged surface: 179.022	Volume: 191.25
Hydrophobic surface: 289.665	Hydrophilic surface: 108.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.