MMsINC Database Search


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MMsINC code: MMs00134627

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H15N5O2/c1-25-13-6-4-11(5-7-13)17-16-15(12-3-2-8-22-10-12)14(9-20)18(21)26-19(16)24-23-17/h2-8,10,15H,21H2,1H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2434 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.22217	SlogP: 2.69848	Reactive groups: 0

Topological Properties
Globularity: 0.152636	Sterimol/B1: 4.22286	Sterimol/B2: 4.36666	Sterimol/B3: 5.14928
Sterimol/B4: 5.57996	Sterimol/L: 15.6658

Surface and Volume Properties
Accessible surface: 557.802	Positive charged surface: 366.084	Negative charged surface: 191.718	Volume: 316.5
Hydrophobic surface: 350.728	Hydrophilic surface: 207.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.