MMsINC Database Search


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MMsINC code: MMs01997710

Type: Tautomer
Formula: C₁₄H₁₅N₄+

SMILES:

[nH+]1c(NCc2ncccc2)c(C#N)c(cc1C)C

InChI:

InChI=1/C14H14N4/c1-10-7-11(2)18-14(13(10)8-15)17-9-12-5-3-4-6-16-12/h3-7H,9H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9165 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -2.01099	SlogP: 2.26272	Reactive groups: 0

Topological Properties
Globularity: 0.0117649	Sterimol/B1: 2.37958	Sterimol/B2: 2.38069	Sterimol/B3: 3.27835
Sterimol/B4: 7.18771	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 494.794	Positive charged surface: 326.691	Negative charged surface: 168.103	Volume: 248.625
Hydrophobic surface: 395.618	Hydrophilic surface: 99.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01997709
IFLAB-ZINC02708630