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MMsINC code: MMs03628820

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])C(N)(C)c1ncccc1

InChI:

InChI=1/C8H10N2O2/c1-8(9,7(11)12)6-4-2-3-5-10-6/h2-5H,9H2,1H3,(H,11,12)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7385 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -0.52808	SlogP: -0.6831	Reactive groups: 0

Topological Properties
Globularity: 0.137065	Sterimol/B1: 2.42296	Sterimol/B2: 3.32941	Sterimol/B3: 4.07532
Sterimol/B4: 5.28969	Sterimol/L: 10.0901

Surface and Volume Properties
Accessible surface: 344.468	Positive charged surface: 198.636	Negative charged surface: 145.832	Volume: 157
Hydrophobic surface: 206.19	Hydrophilic surface: 138.278

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:

MMs03628819
PUBCHEM-ZINC06235565