MMsINC Database Search


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MMsINC code: MMs02290037

Type: Neutral
Formula: C₁₅H₁₉N₆+

SMILES:

[nH+]1c2nc(nc(N)c2[nH]c1)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C15H18N6/c1-2-3-4-10-5-7-11(8-6-10)19-15-20-13(16)12-14(21-15)18-9-17-12/h5-9H,2-4H2,1H3,(H4,16,17,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.95035 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -5.72133	SlogP: 2.44037	Reactive groups: 0

Topological Properties
Globularity: 0.0280325	Sterimol/B1: 2.16723	Sterimol/B2: 4.06494	Sterimol/B3: 4.52123
Sterimol/B4: 5.44942	Sterimol/L: 17.9623

Surface and Volume Properties
Accessible surface: 566.244	Positive charged surface: 433.688	Negative charged surface: 132.557	Volume: 283
Hydrophobic surface: 311.836	Hydrophilic surface: 254.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs02290038
NCID-ZINC01650289