MMsINC Database Search


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

MMsINC code: MMs00491623

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(\C=N\c2cc(ccc2)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H11ClN2O3/c1-9-3-2-4-12(5-9)16-8-10-6-11(15)7-13(14(10)18)17(19)20/h2-8,18H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6476 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -4.94611	SlogP: 4.01282	Reactive groups: 0

Topological Properties
Globularity: 0.0348504	Sterimol/B1: 2.54452	Sterimol/B2: 3.3413	Sterimol/B3: 3.64812
Sterimol/B4: 6.16051	Sterimol/L: 14.6679

Surface and Volume Properties
Accessible surface: 504.526	Positive charged surface: 228.753	Negative charged surface: 275.774	Volume: 252
Hydrophobic surface: 386.105	Hydrophilic surface: 118.421

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.