MMsINC Database Search


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

MMsINC code: MMs01924156

Type: Neutral
Formula: C₁₈H₁₇ClN₆O₃

SMILES:

Clc1ccc(cc1)CNc1nc(Nc2ccc(OC)cc2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C18H17ClN6O3/c1-28-14-8-6-13(7-9-14)22-17-15(25(26)27)16(20)23-18(24-17)21-10-11-2-4-12(19)5-3-11/h2-9H,10H2,1H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4086 kcal/mol

Physical Properties
Molecular Weight: 400.826 g/mol	logS: -5.99246	SlogP: 4.2511	Reactive groups: 0

Topological Properties
Globularity: 0.060058	Sterimol/B1: 2.60179	Sterimol/B2: 3.544	Sterimol/B3: 3.7235
Sterimol/B4: 10.9128	Sterimol/L: 16.2117

Surface and Volume Properties
Accessible surface: 663.292	Positive charged surface: 366.969	Negative charged surface: 296.323	Volume: 346.625
Hydrophobic surface: 457.265	Hydrophilic surface: 206.027

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.