MMsINC Database Search


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MMsINC code: MMs01666897

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₄

SMILES:

Clc1cc(NC(=O)CN2C(=O)CNC2=O)c(OC)cc1

InChI:

InChI=1/C12H12ClN3O4/c1-20-9-3-2-7(13)4-8(9)15-10(17)6-16-11(18)5-14-12(16)19/h2-4H,5-6H2,1H3,(H,14,19)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.014 kcal/mol

Physical Properties
Molecular Weight: 297.698 g/mol	logS: -2.81559	SlogP: 0.8389	Reactive groups: 0

Topological Properties
Globularity: 0.055489	Sterimol/B1: 2.57131	Sterimol/B2: 3.49101	Sterimol/B3: 4.00321
Sterimol/B4: 8.23456	Sterimol/L: 13.9622

Surface and Volume Properties
Accessible surface: 506.671	Positive charged surface: 310.514	Negative charged surface: 196.156	Volume: 245.75
Hydrophobic surface: 328.733	Hydrophilic surface: 177.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.