MMsINC Database Search


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MMsINC code: MMs01985263

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])c1cnc(C)c(N)c1C

InChI:

InChI=1/C8H10N2O2/c1-4-6(8(11)12)3-10-5(2)7(4)9/h3H,9H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5297 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -0.55133	SlogP: -0.35586	Reactive groups: 0

Topological Properties
Globularity: 0.0420113	Sterimol/B1: 2.24495	Sterimol/B2: 2.29053	Sterimol/B3: 2.69385
Sterimol/B4: 6.12583	Sterimol/L: 10.2067

Surface and Volume Properties
Accessible surface: 343.988	Positive charged surface: 207.207	Negative charged surface: 136.781	Volume: 155.25
Hydrophobic surface: 204.372	Hydrophilic surface: 139.616

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:

MMs01985262
IFLAB-ZINC01696621