MMsINC Database Search


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MMsINC code: MMs02257052

Type: Ionized
Formula: C₉H₁₁N₂O₂-

SMILES:

O=C([O-])CCNc1nc(ccc1)C

InChI:

InChI=1/C9H12N2O2/c1-7-3-2-4-8(11-7)10-6-5-9(12)13/h2-4H,5-6H2,1H3,(H,10,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.07569 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -0.68606	SlogP: -0.05808	Reactive groups: 0

Topological Properties
Globularity: 0.0206937	Sterimol/B1: 2.37599	Sterimol/B2: 2.37805	Sterimol/B3: 2.50409
Sterimol/B4: 5.82151	Sterimol/L: 13.337

Surface and Volume Properties
Accessible surface: 393.475	Positive charged surface: 235.875	Negative charged surface: 157.6	Volume: 175.125
Hydrophobic surface: 255.248	Hydrophilic surface: 138.227

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:

MMs02257051
NCID-ZINC01604631