MMsINC Database Search


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MMsINC code: MMs02348800

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=C(NCc1[n+]([O-])cccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4416 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.76644	SlogP: 0.2225	Reactive groups: 0

Topological Properties
Globularity: 0.108827	Sterimol/B1: 2.22939	Sterimol/B2: 3.77325	Sterimol/B3: 3.98476
Sterimol/B4: 4.12172	Sterimol/L: 12.1787

Surface and Volume Properties
Accessible surface: 365.997	Positive charged surface: 200.739	Negative charged surface: 165.258	Volume: 160.25
Hydrophobic surface: 273.416	Hydrophilic surface: 92.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.