MMsINC Database Search


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

MMsINC code: MMs02520473

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CCN1C(=O)c2c(cncc2)C1=O

InChI:

InChI=1/C17H14ClN3O3/c18-12-3-1-11(2-4-12)9-20-15(22)6-8-21-16(23)13-5-7-19-10-14(13)17(21)24/h1-5,7,10H,6,8-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9412 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -3.23327	SlogP: 2.3039	Reactive groups: 0

Topological Properties
Globularity: 0.06984	Sterimol/B1: 3.12614	Sterimol/B2: 3.61701	Sterimol/B3: 4.59568
Sterimol/B4: 5.01893	Sterimol/L: 19.057

Surface and Volume Properties
Accessible surface: 587.8	Positive charged surface: 337.973	Negative charged surface: 249.827	Volume: 303.75
Hydrophobic surface: 443.706	Hydrophilic surface: 144.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.