MMsINC Database Search


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MMsINC code: MMs02218076

Type: Neutral
Formula: C₁₄H₁₉N₄O+

SMILES:

OCCc1ccc[n+](Cc2cnc(nc2N)C)c1C

InChI:

InChI=1/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0258 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -0.83743	SlogP: 0.81261	Reactive groups: 0

Topological Properties
Globularity: 0.117058	Sterimol/B1: 2.79461	Sterimol/B2: 2.94221	Sterimol/B3: 4.5401
Sterimol/B4: 6.35137	Sterimol/L: 14.7518

Surface and Volume Properties
Accessible surface: 484.855	Positive charged surface: 349.899	Negative charged surface: 134.956	Volume: 259.125
Hydrophobic surface: 321.551	Hydrophilic surface: 163.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.