MMsINC Database Search


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

MMsINC code: MMs03439328

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(\C=N\c2ccccc2C(CC)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C17H17ClN2O3/c1-3-11(2)14-6-4-5-7-15(14)19-10-12-8-13(18)9-16(17(12)21)20(22)23/h4-11,21H,3H2,1-2H3/b19-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7904 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -6.17832	SlogP: 5.2179	Reactive groups: 0

Topological Properties
Globularity: 0.135612	Sterimol/B1: 2.06799	Sterimol/B2: 2.64556	Sterimol/B3: 5.45933
Sterimol/B4: 8.68896	Sterimol/L: 14.12

Surface and Volume Properties
Accessible surface: 564.492	Positive charged surface: 282.471	Negative charged surface: 282.021	Volume: 304.25
Hydrophobic surface: 417.205	Hydrophilic surface: 147.287

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.