MMsINC Database Search


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

MMsINC code: MMs03217696

Type: Ionized
Formula: C₉H₇N₂O₂-

SMILES:

O=C([O-])c1ccccc1NCC#N

InChI:

InChI=1/C9H8N2O2/c10-5-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,11H,6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.031 kcal/mol

Physical Properties
Molecular Weight: 175.167 g/mol	logS: -1.78856	SlogP: -0.014416	Reactive groups: 0

Topological Properties
Globularity: 0.0145121	Sterimol/B1: 2.36926	Sterimol/B2: 2.36979	Sterimol/B3: 3.55433
Sterimol/B4: 5.78232	Sterimol/L: 12.0605

Surface and Volume Properties
Accessible surface: 361.49	Positive charged surface: 178.05	Negative charged surface: 183.44	Volume: 165.375
Hydrophobic surface: 186.8	Hydrophilic surface: 174.69

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:

MMs03217695
PUBCHEM-ZINC05162226