MMsINC Database Search


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MMsINC code: MMs00104933

Type: Neutral
Formula: C₉H₇ClN₂O₂

SMILES:

Clc1ccc(N2NC(=O)CC2=O)cc1

InChI:

InChI=1/C9H7ClN2O2/c10-6-1-3-7(4-2-6)12-9(14)5-8(13)11-12/h1-4H,5H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.915 kcal/mol

Physical Properties
Molecular Weight: 210.62 g/mol	logS: -2.53052	SlogP: 1.1079	Reactive groups: 0

Topological Properties
Globularity: 0.0113013	Sterimol/B1: 2.37904	Sterimol/B2: 2.38305	Sterimol/B3: 2.422
Sterimol/B4: 5.20346	Sterimol/L: 12.7053

Surface and Volume Properties
Accessible surface: 375.569	Positive charged surface: 162.005	Negative charged surface: 213.564	Volume: 175.75
Hydrophobic surface: 259.432	Hydrophilic surface: 116.137

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.