MMsINC Database Search


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MMsINC code: MMs01228606

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(nc1NCc1ccccc1)cccc2

InChI:

InChI=1/C14H13N3/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3056 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.97068	SlogP: 3.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0556095	Sterimol/B1: 3.61713	Sterimol/B2: 3.6189	Sterimol/B3: 3.72574
Sterimol/B4: 4.18126	Sterimol/L: 15.8152

Surface and Volume Properties
Accessible surface: 467.543	Positive charged surface: 272.157	Negative charged surface: 195.385	Volume: 226.75
Hydrophobic surface: 388.542	Hydrophilic surface: 79.001

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01228605
ENAMINE-ZINC00347120