MMsINC Database Search


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

MMsINC code: MMs03099228

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])C(N)c1ncccc1C

InChI:

InChI=1/C8H10N2O2/c1-5-3-2-4-10-7(5)6(9)8(11)12/h2-4,6H,9H2,1H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2927 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -0.36134	SlogP: -0.76478	Reactive groups: 0

Topological Properties
Globularity: 0.13842	Sterimol/B1: 2.04809	Sterimol/B2: 2.89746	Sterimol/B3: 3.94331
Sterimol/B4: 6.73457	Sterimol/L: 10.053

Surface and Volume Properties
Accessible surface: 341.158	Positive charged surface: 197.326	Negative charged surface: 143.832	Volume: 155.75
Hydrophobic surface: 206.319	Hydrophilic surface: 134.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03099227
PUBCHEM-ZINC04202959