MMsINC Database Search


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MMsINC code: MMs01581790

Type: Neutral
Formula: C₁₆H₁₉N₄O₃+

SMILES:

O1c2cc(C[NH+]3CCN(CC3)c3ncccn3)c(O)cc2OC1

InChI:

InChI=1/C16H18N4O3/c21-13-9-15-14(22-11-23-15)8-12(13)10-19-4-6-20(7-5-19)16-17-2-1-3-18-16/h1-3,8-9,21H,4-7,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.874 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -2.20028	SlogP: 0.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0710998	Sterimol/B1: 3.43239	Sterimol/B2: 3.66001	Sterimol/B3: 4.18689
Sterimol/B4: 5.17637	Sterimol/L: 18.248

Surface and Volume Properties
Accessible surface: 545.512	Positive charged surface: 443.83	Negative charged surface: 101.682	Volume: 293.625
Hydrophobic surface: 410.383	Hydrophilic surface: 135.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01581791
ENAMINE-ZINC05067067