MMsINC Database Search


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MMsINC code: MMs02350274

Type: Neutral
Formula: C₁₂H₁₆N₃O₂+

SMILES:

O=C(NC)c1ccc[n+](c1)CC(=O)NCC=C

InChI:

InChI=1/C12H15N3O2/c1-3-6-14-11(16)9-15-7-4-5-10(8-15)12(17)13-2/h3-5,7-8H,1,6,9H2,2H3,(H-,13,14,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2023 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -0.81129	SlogP: -0.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0463889	Sterimol/B1: 2.34562	Sterimol/B2: 2.65324	Sterimol/B3: 3.80816
Sterimol/B4: 6.54673	Sterimol/L: 17.1239

Surface and Volume Properties
Accessible surface: 494.65	Positive charged surface: 359.727	Negative charged surface: 134.923	Volume: 235
Hydrophobic surface: 307.986	Hydrophilic surface: 186.664

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

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Ions/Tautomers related molecules: no related molecules available.