MMsINC Database Search


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MMsINC code: MMs03615950

Type: Neutral
Formula: C₂₁H₁₇N₄O+

SMILES:

O=C(Nc1ccccc1C)c1c[n+]2c([nH]c3c2cccc3)c(C#N)c1C

InChI:

InChI=1/C21H16N4O/c1-13-7-3-4-8-17(13)24-21(26)16-12-25-19-10-6-5-9-18(19)23-20(25)15(11-22)14(16)2/h3-10,12H,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.365 kcal/mol

Physical Properties
Molecular Weight: 341.394 g/mol	logS: -6.35369	SlogP: 3.64742	Reactive groups: 0

Topological Properties
Globularity: 0.022478	Sterimol/B1: 2.21539	Sterimol/B2: 3.08981	Sterimol/B3: 3.89316
Sterimol/B4: 9.17351	Sterimol/L: 16.6773

Surface and Volume Properties
Accessible surface: 588.196	Positive charged surface: 345.526	Negative charged surface: 242.67	Volume: 331.125
Hydrophobic surface: 443.339	Hydrophilic surface: 144.857

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.