MMsINC Database Search


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MMsINC code: MMs00090929

Type: Tautomer
Formula: C₁₃H₁₆N₆

SMILES:

n1c(cc(nc1NC(Nc1cc(N)ccc1)=N)C)C

InChI:

InChI=1/C13H16N6/c1-8-6-9(2)17-13(16-8)19-12(15)18-11-5-3-4-10(14)7-11/h3-7H,14H2,1-2H3,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1955 kcal/mol

Physical Properties
Molecular Weight: 256.313 g/mol	logS: -3.30507	SlogP: 2.13441	Reactive groups: 0

Topological Properties
Globularity: 0.0348484	Sterimol/B1: 2.03816	Sterimol/B2: 2.56984	Sterimol/B3: 3.76393
Sterimol/B4: 6.8427	Sterimol/L: 15.5918

Surface and Volume Properties
Accessible surface: 512.096	Positive charged surface: 354.406	Negative charged surface: 157.69	Volume: 250.875
Hydrophobic surface: 349.541	Hydrophilic surface: 162.555

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs00090928
ASINEX-ZINC00199120