MMsINC Database Search


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MMsINC code: MMs02215727

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)N

InChI:

InChI=1/C8H9ClN2O/c1-5-3-2-4-6(9)7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5373 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.42894	SlogP: 2.13902	Reactive groups: 0

Topological Properties
Globularity: 0.0874269	Sterimol/B1: 2.17669	Sterimol/B2: 2.61181	Sterimol/B3: 3.50998
Sterimol/B4: 7.23512	Sterimol/L: 10.7849

Surface and Volume Properties
Accessible surface: 360.591	Positive charged surface: 188.838	Negative charged surface: 171.753	Volume: 165.875
Hydrophobic surface: 245.357	Hydrophilic surface: 115.234

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.