MMsINC Database Search


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MMsINC code: MMs02132749

Type: Neutral
Formula: C₁₁H₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1ocnc1C(=O)NC

InChI:

InChI=1/C11H9ClN2O2/c1-13-11(15)9-10(16-6-14-9)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0945 kcal/mol

Physical Properties
Molecular Weight: 236.658 g/mol	logS: -3.62793	SlogP: 2.3546	Reactive groups: 0

Topological Properties
Globularity: 0.076575	Sterimol/B1: 2.44362	Sterimol/B2: 2.49842	Sterimol/B3: 3.44949
Sterimol/B4: 7.55865	Sterimol/L: 13.0598

Surface and Volume Properties
Accessible surface: 432.899	Positive charged surface: 267.595	Negative charged surface: 165.304	Volume: 207.75
Hydrophobic surface: 325.906	Hydrophilic surface: 106.993

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