MMsINC Database Search


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MMsINC code: MMs02659952

Type: Neutral
Formula: C₉H₇ClN₂O₃

SMILES:

Clc1cc2nc(oc2cc1)NC(OC)=O

InChI:

InChI=1/C9H7ClN2O3/c1-14-9(13)12-8-11-6-4-5(10)2-3-7(6)15-8/h2-4H,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.591928 kcal/mol

Physical Properties
Molecular Weight: 226.619 g/mol	logS: -3.62983	SlogP: 2.6595	Reactive groups: 0

Topological Properties
Globularity: 0.0060083	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 3.60425
Sterimol/B4: 4.10709	Sterimol/L: 15.2774

Surface and Volume Properties
Accessible surface: 413.66	Positive charged surface: 235.41	Negative charged surface: 178.25	Volume: 185.625
Hydrophobic surface: 293.746	Hydrophilic surface: 119.914

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.