MMsINC Database Search


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MMsINC code: MMs00046482

Type: Ionized
Formula: C₈H₁₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH2+]C

InChI:

InChI=1/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.48 kcal/mol

Physical Properties
Molecular Weight: 167.188 g/mol	logS: -1.89122	SlogP: 0.5544	Reactive groups: 0

Topological Properties
Globularity: 0.0582124	Sterimol/B1: 2.48524	Sterimol/B2: 3.17478	Sterimol/B3: 3.65423
Sterimol/B4: 3.65544	Sterimol/L: 12.2335

Surface and Volume Properties
Accessible surface: 365.474	Positive charged surface: 225.648	Negative charged surface: 139.826	Volume: 161.125
Hydrophobic surface: 223.209	Hydrophilic surface: 142.265

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

search links for this molecule:

Parent related molecule:

MMs00046481
APOLLO-ZINC00161980