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MMsINC code: MMs02178616

Type: Tautomer
Formula: C₁₂H₁₂N₄

SMILES:

N(=Nc1cc(N)ccc1)c1cc(N)ccc1

InChI:

InChI=1/C12H12N4/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H,13-14H2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.564 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.71944	SlogP: 3.2664	Reactive groups: 0

Topological Properties
Globularity: 0.121718	Sterimol/B1: 3.25047	Sterimol/B2: 3.49611	Sterimol/B3: 4.12474
Sterimol/B4: 4.62306	Sterimol/L: 12.4804

Surface and Volume Properties
Accessible surface: 407.643	Positive charged surface: 239.035	Negative charged surface: 168.608	Volume: 204.25
Hydrophobic surface: 291.704	Hydrophilic surface: 115.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02178615
MDPI-ZINC03845312