MMsINC Database Search


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

MMsINC code: MMs02306406

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

O=C([O-])c1n(O)c2cc(ccc2c1)C

InChI:

InChI=1/C10H9NO3/c1-6-2-3-7-5-9(10(12)13)11(14)8(7)4-6/h2-5,14H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.03503 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -2.14593	SlogP: 0.55052	Reactive groups: 0

Topological Properties
Globularity: 0.0100081	Sterimol/B1: 2.12666	Sterimol/B2: 2.52096	Sterimol/B3: 3.16977
Sterimol/B4: 5.22851	Sterimol/L: 12.2092

Surface and Volume Properties
Accessible surface: 366.095	Positive charged surface: 163.047	Negative charged surface: 197.76	Volume: 169.375
Hydrophobic surface: 238.096	Hydrophilic surface: 127.999

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:

MMs02306405
NCID-ZINC01670358