MMsINC Database Search


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MMsINC code: MMs01724991

Type: Neutral
Formula: C₁₅H₂₀N₅+

SMILES:

[NH+](CCc1c2cc(ccc2[nH]c1)Cn1ncnc1)(C)C

InChI:

InChI=1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1471 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -1.84372	SlogP: 0.76107	Reactive groups: 0

Topological Properties
Globularity: 0.0932961	Sterimol/B1: 2.91973	Sterimol/B2: 3.43304	Sterimol/B3: 3.86743
Sterimol/B4: 7.89816	Sterimol/L: 14.3366

Surface and Volume Properties
Accessible surface: 541.073	Positive charged surface: 425.505	Negative charged surface: 111.309	Volume: 280.5
Hydrophobic surface: 353.704	Hydrophilic surface: 187.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01724992
FDA-ZINC00005895