MMsINC Database Search


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MMsINC code: MMs00819892

Type: Ionized
Formula: C₁₂H₂₀N₃O₃+

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C[NH+](CCN(C)C)C

InChI:

InChI=1/C12H19N3O3/c1-13(2)6-7-14(3)9-10-4-5-12(16)11(8-10)15(17)18/h4-5,8,16H,6-7,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7744 kcal/mol

Physical Properties
Molecular Weight: 254.31 g/mol	logS: -1.55811	SlogP: 0.1431	Reactive groups: 0

Topological Properties
Globularity: 0.070875	Sterimol/B1: 2.38155	Sterimol/B2: 3.4458	Sterimol/B3: 4.09115
Sterimol/B4: 5.05511	Sterimol/L: 16.0306

Surface and Volume Properties
Accessible surface: 494.449	Positive charged surface: 358.932	Negative charged surface: 135.517	Volume: 252
Hydrophobic surface: 350.224	Hydrophilic surface: 144.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00819891
CHEMBRIDGE-ZINC04986174