MMsINC Database Search


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MMsINC code: MMs00466183

Type: Ionized
Formula: C₈H₁₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2614 kcal/mol

Physical Properties
Molecular Weight: 167.188 g/mol	logS: -2.14285	SlogP: 0.9932	Reactive groups: 0

Topological Properties
Globularity: 0.118411	Sterimol/B1: 2.50427	Sterimol/B2: 3.07989	Sterimol/B3: 4.20455
Sterimol/B4: 4.39487	Sterimol/L: 11.5396

Surface and Volume Properties
Accessible surface: 356.785	Positive charged surface: 202.534	Negative charged surface: 154.251	Volume: 162
Hydrophobic surface: 192.567	Hydrophilic surface: 164.218

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

MMs00466182
AURORAFEINCHEMIE-ZINC04072761