MMsINC Database Search


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MMsINC code: MMs02090324

Type: Ionized
Formula: C₁₄H₁₉N₄O+

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C14H18N4O/c1-17-6-8-18(9-7-17)14(19)16-13-10-15-12-5-3-2-4-11(12)13/h2-5,10,15H,6-9H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1117 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -1.63444	SlogP: 0.5301	Reactive groups: 0

Topological Properties
Globularity: 0.0507961	Sterimol/B1: 2.46047	Sterimol/B2: 3.74464	Sterimol/B3: 4.68825
Sterimol/B4: 5.1073	Sterimol/L: 15.8775

Surface and Volume Properties
Accessible surface: 501.34	Positive charged surface: 372.423	Negative charged surface: 123.246	Volume: 262.5
Hydrophobic surface: 372.549	Hydrophilic surface: 128.791

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

search links for this molecule:

Parent related molecule:

MMs02090323
IFLAB-ZINC05299820