MMsINC Database Search


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MMsINC code: MMs03215599

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=C(N(C)c1[n+]([O-])cccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2579 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.87475	SlogP: 0.3027	Reactive groups: 0

Topological Properties
Globularity: 0.165964	Sterimol/B1: 2.96908	Sterimol/B2: 3.31119	Sterimol/B3: 4.30593
Sterimol/B4: 4.43505	Sterimol/L: 10.9062

Surface and Volume Properties
Accessible surface: 352.151	Positive charged surface: 202.101	Negative charged surface: 150.05	Volume: 158.75
Hydrophobic surface: 286.189	Hydrophilic surface: 65.962

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.