MMsINC Database Search


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MMsINC code: MMs03434318

Type: Neutral
Formula: C₁₉H₁₈N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc(cc2Nc1ccncc1)C)-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-13-12-17(22-16-8-10-20-11-9-16)24-19(21-13)18(14(2)23-24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.041 kcal/mol

Physical Properties
Molecular Weight: 316.388 g/mol	logS: -4.82976	SlogP: 3.57084	Reactive groups: 0

Topological Properties
Globularity: 0.0559542	Sterimol/B1: 1.98136	Sterimol/B2: 3.32301	Sterimol/B3: 3.58524
Sterimol/B4: 8.85501	Sterimol/L: 16.9097

Surface and Volume Properties
Accessible surface: 578.432	Positive charged surface: 394.649	Negative charged surface: 183.783	Volume: 311.75
Hydrophobic surface: 497.66	Hydrophilic surface: 80.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.