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MMsINC code: MMs02320286

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(C)c(N)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1903 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -1.21696	SlogP: -0.47708	Reactive groups: 0

Topological Properties
Globularity: 0.0172823	Sterimol/B1: 2.08546	Sterimol/B2: 2.51046	Sterimol/B3: 4.61056
Sterimol/B4: 4.61163	Sterimol/L: 10.2186

Surface and Volume Properties
Accessible surface: 344.112	Positive charged surface: 199.348	Negative charged surface: 144.765	Volume: 154.625
Hydrophobic surface: 145.641	Hydrophilic surface: 198.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs02320285
NCID-ZINC01687559