MMsINC Database Search


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MMsINC code: MMs00255918

Type: Ionized
Formula: C₁₀H₉N₂O₂-

SMILES:

O=C([O-])c1ccccc1NCCC#N

InChI:

InChI=1/C10H10N2O2/c11-6-3-7-12-9-5-2-1-4-8(9)10(13)14/h1-2,4-5,12H,3,7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7225 kcal/mol

Physical Properties
Molecular Weight: 189.194 g/mol	logS: -1.67048	SlogP: 0.375684	Reactive groups: 0

Topological Properties
Globularity: 0.0188868	Sterimol/B1: 2.37034	Sterimol/B2: 2.37038	Sterimol/B3: 3.49249
Sterimol/B4: 5.89274	Sterimol/L: 13.1001

Surface and Volume Properties
Accessible surface: 395.944	Positive charged surface: 210.751	Negative charged surface: 185.193	Volume: 182.125
Hydrophobic surface: 225.581	Hydrophilic surface: 170.363

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:

MMs00255917
ASINEX-ZINC01723508