MMsINC Database Search


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MMsINC code: MMs00820979

Type: Ionized
Formula: C₁₂H₂₀N₃O₃+

SMILES:

Oc1ccc([N+](=O)[O-])cc1C[NH+](CCN(C)C)C

InChI:

InChI=1/C12H19N3O3/c1-13(2)6-7-14(3)9-10-8-11(15(17)18)4-5-12(10)16/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)=54.0857 kcal/mol

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

Topological Properties
Globularity: 0.0548583	Sterimol/B1: 2.65427	Sterimol/B2: 2.98872	Sterimol/B3: 4.14379
Sterimol/B4: 5.56285	Sterimol/L: 16.0754

Surface and Volume Properties
Accessible surface: 496.597	Positive charged surface: 362.131	Negative charged surface: 134.465	Volume: 251.5
Hydrophobic surface: 355.481	Hydrophilic surface: 141.116

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:

MMs00820978
CHEMBRIDGE-ZINC04988888