MMsINC Database Search


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MMsINC code: MMs03344636

Type: Neutral
Formula: C₁₈H₁₆N₃O₂+

SMILES:

Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1cc[n+](cc1)C

InChI:

InChI=1/C18H15N3O2/c1-21-10-8-14(9-11-21)18(23)20-19-12-16-15-5-3-2-4-13(15)6-7-17(16)22/h2-12,23H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.87 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -3.66556	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.00254	Sterimol/B1: 2.11422	Sterimol/B2: 2.50962	Sterimol/B3: 4.18733
Sterimol/B4: 5.89254	Sterimol/L: 18.2339

Surface and Volume Properties
Accessible surface: 564.473	Positive charged surface: 374.511	Negative charged surface: 179.341	Volume: 296
Hydrophobic surface: 400.218	Hydrophilic surface: 164.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.