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MMsINC code: MMs02274074

Type: Ionized
Formula: C₉H₉N₂O₂-

SMILES:

O=C([O-])\C=C\Nc1ncc(cc1)C

InChI:

InChI=1/C9H10N2O2/c1-7-2-3-8(11-6-7)10-5-4-9(12)13/h2-6H,1H3,(H,10,11)(H,12,13)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7089 kcal/mol

Physical Properties
Molecular Weight: 177.183 g/mol	logS: -0.92379	SlogP: 0.06552	Reactive groups: 0

Topological Properties
Globularity: 0.0067112	Sterimol/B1: 2.12861	Sterimol/B2: 2.51985	Sterimol/B3: 3.36486
Sterimol/B4: 3.85753	Sterimol/L: 14.0743

Surface and Volume Properties
Accessible surface: 391.23	Positive charged surface: 208.885	Negative charged surface: 182.345	Volume: 171.375
Hydrophobic surface: 231.771	Hydrophilic surface: 159.459

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:

MMs02274073
NCID-ZINC01628230