MMsINC Database Search


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MMsINC code: MMs00000913

Type: Ionized
Formula: C₇H₆ClN₂O₂-

SMILES:

Clc1ccc(cc1NN)C(=O)[O-]

InChI:

InChI=1/C7H7ClN2O2/c8-5-2-1-4(7(11)12)3-6(5)10-9/h1-3,10H,9H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.752 kcal/mol

Physical Properties
Molecular Weight: 185.59 g/mol	logS: -2.04983	SlogP: -0.0109	Reactive groups: 0

Topological Properties
Globularity: 0.00813454	Sterimol/B1: 2.10659	Sterimol/B2: 2.21651	Sterimol/B3: 4.18437
Sterimol/B4: 5.46238	Sterimol/L: 10.6105

Surface and Volume Properties
Accessible surface: 344.505	Positive charged surface: 146.02	Negative charged surface: 198.485	Volume: 155.25
Hydrophobic surface: 168.33	Hydrophilic surface: 176.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00000912
ACDBLOCKS-ZINC02582494