MMsINC Database Search


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MMsINC code: MMs00359822

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH2+]C(C)C

InChI:

InChI=1/C10H14N2O2/c1-8(2)11-7-9-4-3-5-10(6-9)12(13)14/h3-6,8,11H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5463 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.54564	SlogP: 1.333	Reactive groups: 0

Topological Properties
Globularity: 0.0923987	Sterimol/B1: 2.53435	Sterimol/B2: 3.54531	Sterimol/B3: 4.07448
Sterimol/B4: 5.40738	Sterimol/L: 13.0122

Surface and Volume Properties
Accessible surface: 424.601	Positive charged surface: 242.294	Negative charged surface: 182.307	Volume: 197.25
Hydrophobic surface: 278.823	Hydrophilic surface: 145.778

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:

MMs00359821
ASINEX-ZINC04685550