MMsINC Database Search


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

MMsINC code: MMs02313861

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H15NO2/c1-18-11-13(14-7-4-5-9-16(14)18)10-12-6-2-3-8-15(12)17(19)20/h2-9,11H,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6278 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.60157	SlogP: 2.49177	Reactive groups: 0

Topological Properties
Globularity: 0.155277	Sterimol/B1: 2.43788	Sterimol/B2: 3.03312	Sterimol/B3: 4.41311
Sterimol/B4: 7.75734	Sterimol/L: 11.9506

Surface and Volume Properties
Accessible surface: 480.774	Positive charged surface: 264.043	Negative charged surface: 212.26	Volume: 263.75
Hydrophobic surface: 402.413	Hydrophilic surface: 78.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02313860
NCID-ZINC01679240