MMsINC Database Search


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MMsINC code: MMs00478314

Type: Neutral
Formula: C₉H₆ClNO₂

SMILES:

Clc1c2NC(=O)C=C(O)c2ccc1

InChI:

InChI=1/C9H6ClNO2/c10-6-3-1-2-5-7(12)4-8(13)11-9(5)6/h1-4H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5428 kcal/mol

Physical Properties
Molecular Weight: 195.605 g/mol	logS: -2.62356	SlogP: 2.191	Reactive groups: 0

Topological Properties
Globularity: 1.81568e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09866	Sterimol/B3: 2.93863
Sterimol/B4: 6.03777	Sterimol/L: 10.0719

Surface and Volume Properties
Accessible surface: 347.45	Positive charged surface: 157.493	Negative charged surface: 189.956	Volume: 163.75
Hydrophobic surface: 237.772	Hydrophilic surface: 109.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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.