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MMsINC code: MMs01341221

Type: Tautomer
Formula: C₁₉H₁₆N₇+

SMILES:

[nH+]1c(NCCc2c3c([nH]c2)cccc3)c(C#N)c(CC#N)c(C#N)c1N

InChI:

InChI=1/C19H15N7/c20-7-5-14-15(9-21)18(23)26-19(16(14)10-22)24-8-6-12-11-25-17-4-2-1-3-13(12)17/h1-4,11,25H,5-6,8H2,(H3,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6387 kcal/mol

Physical Properties
Molecular Weight: 342.386 g/mol	logS: -3.47574	SlogP: 2.02819	Reactive groups: 0

Topological Properties
Globularity: 0.0806892	Sterimol/B1: 2.54351	Sterimol/B2: 5.11732	Sterimol/B3: 5.50243
Sterimol/B4: 6.40686	Sterimol/L: 17.314

Surface and Volume Properties
Accessible surface: 621.862	Positive charged surface: 358.139	Negative charged surface: 259.24	Volume: 333.5
Hydrophobic surface: 286.389	Hydrophilic surface: 335.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs01341220
ENAMINE-ZINC03268776