MMsINC Database Search


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MMsINC code: MMs03215598

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=C(N(C)c1ccc[n+]([O-])c1)C

InChI:

InChI=1/C8H10N2O2/c1-7(11)9(2)8-4-3-5-10(12)6-8/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8276 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.56349	SlogP: 0.3027	Reactive groups: 0

Topological Properties
Globularity: 0.125386	Sterimol/B1: 2.42816	Sterimol/B2: 3.1042	Sterimol/B3: 4
Sterimol/B4: 4.29445	Sterimol/L: 10.9154

Surface and Volume Properties
Accessible surface: 354.933	Positive charged surface: 197.798	Negative charged surface: 157.135	Volume: 158.625
Hydrophobic surface: 277.636	Hydrophilic surface: 77.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.