MMsINC Database Search


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MMsINC code: MMs00116544

Type: Tautomer
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)\C=N/NC(=O)c1n2c(nc1C)C=C(C=C2)C

InChI:

InChI=1/C19H20N4O2/c1-4-25-16-7-5-15(6-8-16)12-20-22-19(24)18-14(3)21-17-11-13(2)9-10-23(17)18/h5-12H,4H2,1-3H3,(H,22,24)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.855 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.94329	SlogP: 3.24172	Reactive groups: 0

Topological Properties
Globularity: 0.0545025	Sterimol/B1: 2.65554	Sterimol/B2: 3.85345	Sterimol/B3: 4.96471
Sterimol/B4: 7.54095	Sterimol/L: 16.6353

Surface and Volume Properties
Accessible surface: 603.41	Positive charged surface: 378.122	Negative charged surface: 225.287	Volume: 324.875
Hydrophobic surface: 475.201	Hydrophilic surface: 128.209

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00116543
ASINEX-ZINC00313355