MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC00336741

MMsINC code: MMs00446519

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])c1cccnc1C

InChI:

InChI=1/C7H7NO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6242 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.66998	SlogP: -0.24648	Reactive groups: 0

Topological Properties
Globularity: 0.035474	Sterimol/B1: 2.3161	Sterimol/B2: 2.43214	Sterimol/B3: 2.56983
Sterimol/B4: 5.93126	Sterimol/L: 8.88445

Surface and Volume Properties
Accessible surface: 302.55	Positive charged surface: 169.015	Negative charged surface: 133.535	Volume: 128.125
Hydrophobic surface: 208.749	Hydrophilic surface: 93.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00446518
AURORAFEINCHEMIE-ZINC00336741