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MMsINC code: MMs01876618

Type: Ionized
Formula: C₁₆H₁₆N₅O+

SMILES:

o1c2c(nc(nc2NCCc2[nH+]c[nH]c2)C)c2c1cccc2

InChI:

InChI=1/C16H15N5O/c1-10-20-14-12-4-2-3-5-13(12)22-15(14)16(21-10)18-7-6-11-8-17-9-19-11/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5459 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -4.21068	SlogP: 2.48119	Reactive groups: 0

Topological Properties
Globularity: 0.0300122	Sterimol/B1: 2.04807	Sterimol/B2: 3.261	Sterimol/B3: 3.6948
Sterimol/B4: 8.87602	Sterimol/L: 17.4573

Surface and Volume Properties
Accessible surface: 565.171	Positive charged surface: 432.846	Negative charged surface: 126.961	Volume: 282.5
Hydrophobic surface: 384.135	Hydrophilic surface: 181.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01876617
IBS-ZINC04039682