MMsINC Database Search


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MMsINC code: MMs02329233

Type: Tautomer
Formula: C₁₃H₁₃N₃

SMILES:

n1ccc(cc1NC(=N)c1ccccc1)C

InChI:

InChI=1/C13H13N3/c1-10-7-8-15-12(9-10)16-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1839 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.08267	SlogP: 2.82749	Reactive groups: 0

Topological Properties
Globularity: 0.00534154	Sterimol/B1: 2.09611	Sterimol/B2: 2.7408	Sterimol/B3: 3.7744
Sterimol/B4: 4.78084	Sterimol/L: 14.7323

Surface and Volume Properties
Accessible surface: 439.356	Positive charged surface: 265.464	Negative charged surface: 173.892	Volume: 216.25
Hydrophobic surface: 380.88	Hydrophilic surface: 58.476

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:

MMs02329232
NCID-ZINC01699032