MMsINC Database Search


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MMsINC code: MMs03215438

Type: Neutral
Formula: C₂₁H₂₂N₅+

SMILES:

[n+]1(cc(n(c1C)-c1ccccc1)N=Nc1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C21H22N5/c1-15-21(18-12-8-9-13-19(18)25(15)4)23-22-20-14-24(3)16(2)26(20)17-10-6-5-7-11-17/h5-14H,1-4H3/q+1/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3189 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -4.27024	SlogP: 5.54414	Reactive groups: 0

Topological Properties
Globularity: 0.0392699	Sterimol/B1: 2.81625	Sterimol/B2: 3.34316	Sterimol/B3: 3.48544
Sterimol/B4: 9.50751	Sterimol/L: 14.945

Surface and Volume Properties
Accessible surface: 615.853	Positive charged surface: 424.849	Negative charged surface: 185.189	Volume: 354.75
Hydrophobic surface: 556.819	Hydrophilic surface: 59.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.