MMsINC Database Search


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MMsINC code: MMs00821678

Type: Ionized
Formula: C₁₃H₁₈N₃O₅+

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CCN(CC1)C=O

InChI:

InChI=1/C13H17N3O5/c1-21-12-7-10(6-11(13(12)18)16(19)20)8-14-2-4-15(9-17)5-3-14/h6-7,9,18H,2-5,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2536 kcal/mol

Physical Properties
Molecular Weight: 296.303 g/mol	logS: -1.8223	SlogP: -0.5677	Reactive groups: 0

Topological Properties
Globularity: 0.110505	Sterimol/B1: 2.1859	Sterimol/B2: 3.0061	Sterimol/B3: 4.22837
Sterimol/B4: 8.85767	Sterimol/L: 14.1773

Surface and Volume Properties
Accessible surface: 519.711	Positive charged surface: 368.449	Negative charged surface: 151.262	Volume: 267.875
Hydrophobic surface: 318.918	Hydrophilic surface: 200.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00821677
CHEMBRIDGE-ZINC04989457