MMsINC Database Search


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MMsINC code: MMs02357117

Type: Neutral
Formula: C₉H₉ClN₂O₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)NC)cc1

InChI:

InChI=1/C9H9ClN2O3/c1-11-9(15)12-7-3-2-5(10)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H2,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0893 kcal/mol

Physical Properties
Molecular Weight: 228.635 g/mol	logS: -2.13188	SlogP: 1.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0251858	Sterimol/B1: 2.55167	Sterimol/B2: 2.74671	Sterimol/B3: 4.56531
Sterimol/B4: 5.24374	Sterimol/L: 13.1382

Surface and Volume Properties
Accessible surface: 409.648	Positive charged surface: 240.865	Negative charged surface: 168.783	Volume: 191.625
Hydrophobic surface: 262.113	Hydrophilic surface: 147.535

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02357118
NCID-ZINC01734887