MMsINC Database Search


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MMsINC code: MMs01298169

Type: Neutral
Formula: C₁₆H₁₆N₃O₂+

SMILES:

O=C1NC(=O)Nc2[n+](c(cc(c12)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C16H15N3O2/c1-9-5-4-6-12(7-9)19-11(3)8-10(2)13-14(19)17-16(21)18-15(13)20/h4-8H,1-3H3,(H,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9191 kcal/mol

Physical Properties
Molecular Weight: 282.323 g/mol	logS: -3.94573	SlogP: 2.16386	Reactive groups: 0

Topological Properties
Globularity: 0.109591	Sterimol/B1: 2.29598	Sterimol/B2: 4.45504	Sterimol/B3: 5.30609
Sterimol/B4: 6.26071	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 493.88	Positive charged surface: 300.605	Negative charged surface: 193.275	Volume: 266.5
Hydrophobic surface: 356.149	Hydrophilic surface: 137.731

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.