MMsINC Database Search


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MMsINC code: MMs02213892

Type: Ionized
Formula: C₁₁H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+]1CCCC1

InChI:

InChI=1/C11H14N2O2/c14-13(15)11-6-2-1-5-10(11)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0125 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.57455	SlogP: 1.0399	Reactive groups: 0

Topological Properties
Globularity: 0.131708	Sterimol/B1: 2.46081	Sterimol/B2: 3.24384	Sterimol/B3: 3.50539
Sterimol/B4: 6.60512	Sterimol/L: 12.3953

Surface and Volume Properties
Accessible surface: 409.753	Positive charged surface: 260.381	Negative charged surface: 149.372	Volume: 202.75
Hydrophobic surface: 329.485	Hydrophilic surface: 80.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02213891
NCID-ZINC00277813