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MMsINC code: MMs02465826

Type: Tautomer
Formula: C₁₃H₁₃N₅

SMILES:

N(=Nc1cc(ccc1)C(N)=N)c1ccccc1N

InChI:

InChI=1/C13H13N5/c14-11-6-1-2-7-12(11)18-17-10-5-3-4-9(8-10)13(15)16/h1-8H,14H2,(H3,15,16)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9878 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.45144	SlogP: 2.96827	Reactive groups: 0

Topological Properties
Globularity: 1.56079e-06	Sterimol/B1: 2.09936	Sterimol/B2: 2.10504	Sterimol/B3: 3.6344
Sterimol/B4: 5.64332	Sterimol/L: 15.5063

Surface and Volume Properties
Accessible surface: 468.944	Positive charged surface: 275.315	Negative charged surface: 193.63	Volume: 233.875
Hydrophobic surface: 307.316	Hydrophilic surface: 161.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02465825
NCID-ZINC05488085