MMsINC Database Search


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MMsINC code: MMs02828818

Type: Neutral
Formula: C₁₂H₂₂N₃O₄+

SMILES:

O=C1NC(=O)N(C=C1C)COCC[N+](CCO)(C)C

InChI:

InChI=1/C12H21N3O4/c1-10-8-14(12(18)13-11(10)17)9-19-7-5-15(2,3)4-6-16/h8,16H,4-7,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0818 kcal/mol

Physical Properties
Molecular Weight: 272.325 g/mol	logS: 0.26288	SlogP: -0.5152	Reactive groups: 0

Topological Properties
Globularity: 0.21404	Sterimol/B1: 2.16158	Sterimol/B2: 3.40067	Sterimol/B3: 5.48018
Sterimol/B4: 6.05278	Sterimol/L: 12.9985

Surface and Volume Properties
Accessible surface: 476.938	Positive charged surface: 378.304	Negative charged surface: 98.6345	Volume: 260.625
Hydrophobic surface: 290.787	Hydrophilic surface: 186.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.