MMsINC Database Search


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MMsINC code: MMs00290962

Type: Tautomer
Formula: C₁₈H₁₉N₇

SMILES:

n1c2c(n(CC)c1NN=Nc1nc3c(n1CC)cccc3)cccc2

InChI:

InChI=1/C18H19N7/c1-3-24-15-11-7-5-9-13(15)19-17(24)21-23-22-18-20-14-10-6-8-12-16(14)25(18)4-2/h5-12H,3-4H2,1-2H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1899 kcal/mol

Physical Properties
Molecular Weight: 333.399 g/mol	logS: -5.46029	SlogP: 5.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0181418	Sterimol/B1: 2.0728	Sterimol/B2: 2.56763	Sterimol/B3: 3.44014
Sterimol/B4: 8.00438	Sterimol/L: 18.2412

Surface and Volume Properties
Accessible surface: 619.825	Positive charged surface: 378.37	Negative charged surface: 241.455	Volume: 324.5
Hydrophobic surface: 491.93	Hydrophilic surface: 127.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00290961
ASINEX-ZINC03876436