MMsINC Database Search


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

MMsINC code: MMs01291459

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C13H10ClN3O4/c1-21-11-4-2-8(6-10(11)17(19)20)13(18)16-12-5-3-9(14)7-15-12/h2-7H,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1441 kcal/mol

Physical Properties
Molecular Weight: 307.693 g/mol	logS: -3.98289	SlogP: 2.9041	Reactive groups: 0

Topological Properties
Globularity: 0.00367995	Sterimol/B1: 2.31975	Sterimol/B2: 2.35987	Sterimol/B3: 2.38953
Sterimol/B4: 6.93537	Sterimol/L: 17.2317

Surface and Volume Properties
Accessible surface: 510.836	Positive charged surface: 260.127	Negative charged surface: 250.71	Volume: 252.625
Hydrophobic surface: 375.282	Hydrophilic surface: 135.554

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