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MMsINC code: MMs00170240

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1-c1ccc(N)cc1)cccc2N

InChI:

InChI=1/C13H12N4/c14-9-6-4-8(5-7-9)13-16-11-3-1-2-10(15)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)=47.4411 kcal/mol

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

Topological Properties
Globularity: 3.65811e-07	Sterimol/B1: 2.09986	Sterimol/B2: 2.10008	Sterimol/B3: 3.12974
Sterimol/B4: 5.53769	Sterimol/L: 14.5827

Surface and Volume Properties
Accessible surface: 444.55	Positive charged surface: 274.549	Negative charged surface: 170.001	Volume: 217.25
Hydrophobic surface: 295.926	Hydrophilic surface: 148.624

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

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Ions/Tautomers related molecules

MMs00170241
ASINEX-ZINC00801193