MMsINC Database Search


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MMsINC code: MMs02131895

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)N

InChI:

InChI=1/C8H9ClN2O/c9-7-3-1-2-6(4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4391 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.21251	SlogP: 1.7747	Reactive groups: 0

Topological Properties
Globularity: 0.10763	Sterimol/B1: 2.42212	Sterimol/B2: 2.89225	Sterimol/B3: 3.3998
Sterimol/B4: 5.93304	Sterimol/L: 11.8948

Surface and Volume Properties
Accessible surface: 377.403	Positive charged surface: 198.212	Negative charged surface: 179.191	Volume: 164.5
Hydrophobic surface: 241.766	Hydrophilic surface: 135.637

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.