MMsINC Database Search


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MMsINC code: MMs00096016

Type: Tautomer
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1-c1ccc(N)cc1N)cccc2

InChI:

InChI=1/C13H12N4/c14-8-5-6-9(10(15)7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3939 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.932	SlogP: 2.3943	Reactive groups: 0

Topological Properties
Globularity: 0.000624051	Sterimol/B1: 2.14498	Sterimol/B2: 2.23805	Sterimol/B3: 3.31525
Sterimol/B4: 5.04907	Sterimol/L: 14.5424

Surface and Volume Properties
Accessible surface: 440.621	Positive charged surface: 277.835	Negative charged surface: 162.786	Volume: 215.5
Hydrophobic surface: 303.631	Hydrophilic surface: 136.99

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs00096015
ASINEX-ZINC00236875