MMsINC Database Search


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MMsINC code: MMs02420285

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(C)c1cc(OC)ccc1N=Nc1c(nc(nc1C)N)-c1ccccc1

InChI:

InChI=1/C19H19N5O2/c1-12-17(18(22-19(20)21-12)13-7-5-4-6-8-13)24-23-15-10-9-14(25-2)11-16(15)26-3/h4-11H,1-3H3,(H2,20,21,22)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.189 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -5.31249	SlogP: 4.46682	Reactive groups: 0

Topological Properties
Globularity: 0.0804497	Sterimol/B1: 2.41606	Sterimol/B2: 2.43446	Sterimol/B3: 5.06769
Sterimol/B4: 9.73582	Sterimol/L: 15.9795

Surface and Volume Properties
Accessible surface: 616.459	Positive charged surface: 437.628	Negative charged surface: 174.116	Volume: 335.875
Hydrophobic surface: 496.693	Hydrophilic surface: 119.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.