MMsINC Database Search


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MMsINC code: MMs02283949

Type: Ionized
Formula: C₁₅H₁₉N₄O₂+

SMILES:

O1CC[NH+](CC1)Cc1cnc(nc1-c1ccccc1O)N

InChI:

InChI=1/C15H18N4O2/c16-15-17-9-11(10-19-5-7-21-8-6-19)14(18-15)12-3-1-2-4-13(12)20/h1-4,9,20H,5-8,10H2,(H2,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3499 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -2.78213	SlogP: 0.1129	Reactive groups: 0

Topological Properties
Globularity: 0.274942	Sterimol/B1: 2.62648	Sterimol/B2: 2.99595	Sterimol/B3: 5.55364
Sterimol/B4: 7.75559	Sterimol/L: 13.1836

Surface and Volume Properties
Accessible surface: 486.445	Positive charged surface: 369.119	Negative charged surface: 115.372	Volume: 276.875
Hydrophobic surface: 327.139	Hydrophilic surface: 159.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02283948
NCID-ZINC01641956