MMsINC Database Search


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

MMsINC code: MMs00187199

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄

SMILES:

Clc1ccc(NC(=O)C2CC(=O)N(C2)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H14ClN3O4/c18-12-4-6-13(7-5-12)19-17(23)11-8-16(22)20(10-11)14-2-1-3-15(9-14)21(24)25/h1-7,9,11H,8,10H2,(H,19,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9462 kcal/mol

Physical Properties
Molecular Weight: 359.769 g/mol	logS: -4.78917	SlogP: 3.2398	Reactive groups: 0

Topological Properties
Globularity: 0.0216569	Sterimol/B1: 2.54354	Sterimol/B2: 3.31448	Sterimol/B3: 3.53464
Sterimol/B4: 6.22057	Sterimol/L: 19.7354

Surface and Volume Properties
Accessible surface: 581.959	Positive charged surface: 262.839	Negative charged surface: 319.12	Volume: 305
Hydrophobic surface: 429.402	Hydrophilic surface: 152.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.