MMsINC Database Search


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MMsINC code: MMs02349852

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C1N(CCC1)C

InChI:

InChI=1/C11H14N2O2/c1-12-7-3-6-11(12)9-4-2-5-10(8-9)13(14)15/h2,4-5,8,11H,3,6-7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3735 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.59894	SlogP: 2.457	Reactive groups: 0

Topological Properties
Globularity: 0.181147	Sterimol/B1: 2.19716	Sterimol/B2: 3.32072	Sterimol/B3: 5.28439
Sterimol/B4: 5.44014	Sterimol/L: 12.2741

Surface and Volume Properties
Accessible surface: 404.24	Positive charged surface: 254.253	Negative charged surface: 149.988	Volume: 201
Hydrophobic surface: 321.977	Hydrophilic surface: 82.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02349853
NCID-ZINC01726144