MMsINC Database Search


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

MMsINC code: MMs03790843

Type: Ionized
Formula: C₉H₁₁N₂O₂-

SMILES:

O=C([O-])C(N)Cc1ncccc1C

InChI:

InChI=1/C9H12N2O2/c1-6-3-2-4-11-8(6)5-7(10)9(12)13/h2-4,7H,5,10H2,1H3,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8013 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -0.42281	SlogP: -0.99031	Reactive groups: 0

Topological Properties
Globularity: 0.137428	Sterimol/B1: 2.17809	Sterimol/B2: 3.01534	Sterimol/B3: 3.68183
Sterimol/B4: 6.55892	Sterimol/L: 11.6891

Surface and Volume Properties
Accessible surface: 370.104	Positive charged surface: 223.23	Negative charged surface: 146.873	Volume: 172.25
Hydrophobic surface: 233.938	Hydrophilic surface: 136.166

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:

MMs03790842
PUBCHEM-ZINC06547666