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MMsINC code: MMs00098256

Type: Tautomer
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1-c1cc(N)cc(N)c1)cccc2

InChI:

InChI=1/C13H12N4/c14-9-5-8(6-10(15)7-9)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)=51.056 kcal/mol

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

Topological Properties
Globularity: 3.18305e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10318	Sterimol/B3: 3.94117
Sterimol/B4: 5.17873	Sterimol/L: 13.7534

Surface and Volume Properties
Accessible surface: 448.428	Positive charged surface: 279.392	Negative charged surface: 169.036	Volume: 217.5
Hydrophobic surface: 291.246	Hydrophilic surface: 157.182

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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Parent related molecule:

MMs00098255
ASINEX-ZINC00244916