MMsINC Database Search


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MMsINC code: MMs01345193

Type: Neutral
Formula: C₈H₇ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OCC(=O)N)=O

InChI:

InChI=1/C8H7ClN2O3/c9-6-2-1-5(3-11-6)8(13)14-4-7(10)12/h1-3H,4H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3332 kcal/mol

Physical Properties
Molecular Weight: 214.608 g/mol	logS: -1.83258	SlogP: 0.3771	Reactive groups: 0

Topological Properties
Globularity: 0.00714343	Sterimol/B1: 2.37405	Sterimol/B2: 2.37604	Sterimol/B3: 2.60398
Sterimol/B4: 4.65894	Sterimol/L: 14.2247

Surface and Volume Properties
Accessible surface: 398.285	Positive charged surface: 210.85	Negative charged surface: 187.435	Volume: 178.625
Hydrophobic surface: 223.645	Hydrophilic surface: 174.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.