MMsINC Database Search


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MMsINC code: MMs03453272

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C19H17N5O2/c20-17-16-12(11-25-18(16)24-19(21)23-17)10-22-13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h1-9,11,22H,10H2,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0715 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -6.1994	SlogP: 4.058	Reactive groups: 0

Topological Properties
Globularity: 0.0340247	Sterimol/B1: 3.43868	Sterimol/B2: 3.9286	Sterimol/B3: 3.95089
Sterimol/B4: 5.04037	Sterimol/L: 20.0383

Surface and Volume Properties
Accessible surface: 605.248	Positive charged surface: 366.998	Negative charged surface: 234.521	Volume: 325
Hydrophobic surface: 390.43	Hydrophilic surface: 214.818

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

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Ions/Tautomers related molecules: no related molecules available.