MMsINC Database Search


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MMsINC code: MMs02302891

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CCN(C)C

InChI:

InChI=1/C10H14N2O2/c1-11(2)8-7-9-5-3-4-6-10(9)12(13)14/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3229 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.10803	SlogP: 1.69887	Reactive groups: 0

Topological Properties
Globularity: 0.107154	Sterimol/B1: 2.31271	Sterimol/B2: 4.03306	Sterimol/B3: 4.23034
Sterimol/B4: 4.54092	Sterimol/L: 12.3013

Surface and Volume Properties
Accessible surface: 391.787	Positive charged surface: 259.599	Negative charged surface: 132.187	Volume: 192.875
Hydrophobic surface: 335.006	Hydrophilic surface: 56.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02302892
NCID-ZINC01666772