MMsINC Database Search


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MMsINC code: MMs03539451

Type: Ionized
Formula: C₉H₁₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C1CC1[NH3+]

InChI:

InChI=1/C9H10N2O2/c10-9-5-8(9)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/p+1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3051 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -2.10228	SlogP: 0.6926	Reactive groups: 0

Topological Properties
Globularity: 0.0435137	Sterimol/B1: 2.65901	Sterimol/B2: 2.82683	Sterimol/B3: 3.0795
Sterimol/B4: 4.87906	Sterimol/L: 12.5196

Surface and Volume Properties
Accessible surface: 378.958	Positive charged surface: 220.647	Negative charged surface: 158.311	Volume: 172.5
Hydrophobic surface: 205.218	Hydrophilic surface: 173.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03539450
PUBCHEM-ZINC06093224