MMsINC Database Search


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MMsINC code: MMs02356210

Type: Ionized
Formula: C₁₃H₂₀N₃O₄+

SMILES:

Oc1cc([N+](=O)[O-])ccc1C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C13H19N3O4/c1-3-15(4-2)8-7-14-13(18)11-6-5-10(16(19)20)9-12(11)17/h5-6,9,17H,3-4,7-8H2,1-2H3,(H,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9702 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.48721	SlogP: -0.0451	Reactive groups: 0

Topological Properties
Globularity: 0.0650122	Sterimol/B1: 2.05422	Sterimol/B2: 2.67608	Sterimol/B3: 4.34144
Sterimol/B4: 6.33615	Sterimol/L: 16.41

Surface and Volume Properties
Accessible surface: 530.49	Positive charged surface: 325.591	Negative charged surface: 204.899	Volume: 270.375
Hydrophobic surface: 320.589	Hydrophilic surface: 209.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02356209
NCID-ZINC01733837