MMsINC Database Search


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MMsINC code: MMs03106926

Type: Ionized
Formula: C₁₆H₁₈N₅+

SMILES:

[nH+]1c[nH]cc1CCNc1ncncc1-c1ccccc1C

InChI:

InChI=1/C16H17N5/c1-12-4-2-3-5-14(12)15-9-18-11-21-16(15)19-7-6-13-8-17-10-20-13/h2-5,8-11H,6-7H2,1H3,(H,17,20)(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3974 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -3.85788	SlogP: 2.24879	Reactive groups: 0

Topological Properties
Globularity: 0.143998	Sterimol/B1: 2.28908	Sterimol/B2: 4.68316	Sterimol/B3: 6.2641
Sterimol/B4: 6.51887	Sterimol/L: 14.261

Surface and Volume Properties
Accessible surface: 548.709	Positive charged surface: 431.125	Negative charged surface: 117.333	Volume: 284.625
Hydrophobic surface: 366.309	Hydrophilic surface: 182.4

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:

MMs03106925
PUBCHEM-ZINC04239486