MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00269102

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1nc(c2c(n1)cc1OCOc1c2)C

InChI:

InChI=1/C17H12ClN3O3/c1-9-12-6-14-15(24-8-23-14)7-13(12)20-17(19-9)21-16(22)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6199 kcal/mol

Physical Properties
Molecular Weight: 341.754 g/mol	logS: -5.70893	SlogP: 3.57262	Reactive groups: 0

Topological Properties
Globularity: 0.0055144	Sterimol/B1: 2.20405	Sterimol/B2: 2.50466	Sterimol/B3: 2.759
Sterimol/B4: 7.74625	Sterimol/L: 18.6108

Surface and Volume Properties
Accessible surface: 557.452	Positive charged surface: 301.621	Negative charged surface: 250.52	Volume: 293.75
Hydrophobic surface: 425.167	Hydrophilic surface: 132.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.