MMsINC Database Search


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MMsINC code: MMs03946162

Type: Neutral
Formula: C₁₆H₁₆N₃O₂+

SMILES:

O(C)c1ccc(NC(=O)c2[n+]3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C16H15N3O2/c1-11-15(19-10-4-3-5-14(19)17-11)16(20)18-12-6-8-13(21-2)9-7-12/h3-10H,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.797 kcal/mol

Physical Properties
Molecular Weight: 282.323 g/mol	logS: -4.06958	SlogP: 2.32272	Reactive groups: 0

Topological Properties
Globularity: 0.0445447	Sterimol/B1: 2.1103	Sterimol/B2: 2.98339	Sterimol/B3: 3.55414
Sterimol/B4: 7.96362	Sterimol/L: 16.6544

Surface and Volume Properties
Accessible surface: 529.265	Positive charged surface: 359.715	Negative charged surface: 169.55	Volume: 274.625
Hydrophobic surface: 427.887	Hydrophilic surface: 101.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.