MMsINC Database Search


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

MMsINC code: MMs00224583

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C14H14N2O2/c1-9-5-6-11(8-10(9)2)16-13-12(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7073 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -3.23601	SlogP: 1.80554	Reactive groups: 0

Topological Properties
Globularity: 0.00845278	Sterimol/B1: 2.38812	Sterimol/B2: 2.38922	Sterimol/B3: 3.32071
Sterimol/B4: 5.97818	Sterimol/L: 13.7318

Surface and Volume Properties
Accessible surface: 465.536	Positive charged surface: 265.205	Negative charged surface: 200.331	Volume: 236.25
Hydrophobic surface: 370.381	Hydrophilic surface: 95.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00224582
ASINEX-ZINC00930771