MMsINC Database Search


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

MMsINC code: MMs02020808

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc(C(=O)NCc2cc3cc([nH]c3cc2)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H14ClN3O3/c1-10-6-12-7-11(2-4-15(12)20-10)9-19-17(22)14-8-13(18)3-5-16(14)21(23)24/h2-8,20H,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8969 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -5.42672	SlogP: 4.23432	Reactive groups: 0

Topological Properties
Globularity: 0.0588716	Sterimol/B1: 3.33507	Sterimol/B2: 3.92962	Sterimol/B3: 4.87079
Sterimol/B4: 5.65506	Sterimol/L: 16.8046

Surface and Volume Properties
Accessible surface: 583.73	Positive charged surface: 272.114	Negative charged surface: 306.54	Volume: 302.625
Hydrophobic surface: 447.556	Hydrophilic surface: 136.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.