MMsINC Database Search


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MMsINC code: MMs03538160

Type: Neutral
Formula: C₈H₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)N)ccc1CO

InChI:

InChI=1/C8H9ClN2O2/c9-7-3-6(11-8(10)13)2-1-5(7)4-12/h1-3,12H,4H2,(H3,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8348 kcal/mol

Physical Properties
Molecular Weight: 200.625 g/mol	logS: -2.03949	SlogP: 1.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0195599	Sterimol/B1: 2.097	Sterimol/B2: 2.59686	Sterimol/B3: 2.85065
Sterimol/B4: 5.67961	Sterimol/L: 12.3234

Surface and Volume Properties
Accessible surface: 383.258	Positive charged surface: 222.025	Negative charged surface: 161.233	Volume: 171.125
Hydrophobic surface: 200.089	Hydrophilic surface: 183.169

Pharmacophoric Properties
Hydrogen bond donors: 3	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.