MMsINC Database Search


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MMsINC code: MMs02370088

Type: Tautomer
Formula: C₁₃H₁₃N₃

SMILES:

n1c(-c2ccccc2)c(cnc1N)\C=C/C

InChI:

InChI=1/C13H13N3/c1-2-6-11-9-15-13(14)16-12(11)10-7-4-3-5-8-10/h2-9H,1H3,(H2,14,15,16)/b6-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8985 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -4.11918	SlogP: 2.7589	Reactive groups: 0

Topological Properties
Globularity: 0.101445	Sterimol/B1: 2.78763	Sterimol/B2: 2.80117	Sterimol/B3: 3.79571
Sterimol/B4: 7.88885	Sterimol/L: 11.6221

Surface and Volume Properties
Accessible surface: 432.415	Positive charged surface: 268.786	Negative charged surface: 160.698	Volume: 216
Hydrophobic surface: 302.477	Hydrophilic surface: 129.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02370087
NCID-ZINC01767194