MMsINC Database Search


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

MMsINC code: MMs01825724

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])Cc1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C14H11NO2/c16-14(17)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-7,15H,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5094 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.81278	SlogP: 1.61347	Reactive groups: 0

Topological Properties
Globularity: 0.0278001	Sterimol/B1: 2.42838	Sterimol/B2: 2.76729	Sterimol/B3: 3.45937
Sterimol/B4: 6.23971	Sterimol/L: 14.0031

Surface and Volume Properties
Accessible surface: 428.673	Positive charged surface: 202.751	Negative charged surface: 214.647	Volume: 214.875
Hydrophobic surface: 319.522	Hydrophilic surface: 109.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01825723
IBS-ZINC02294005