MMsINC Database Search


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

MMsINC code: MMs02312725

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc2c(N(C)C(=O)C[N+]([O-])=C2c2ccccc2)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-18-14-8-7-12(17)9-13(14)16(19(21)10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7365 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.86498	SlogP: 2.6641	Reactive groups: 0

Topological Properties
Globularity: 0.179567	Sterimol/B1: 2.15405	Sterimol/B2: 4.0994	Sterimol/B3: 5.31372
Sterimol/B4: 7.06481	Sterimol/L: 12.692

Surface and Volume Properties
Accessible surface: 494.284	Positive charged surface: 245.112	Negative charged surface: 236.584	Volume: 269.375
Hydrophobic surface: 430.381	Hydrophilic surface: 63.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.