MMsINC Database Search


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MMsINC code: MMs01558600

Type: Tautomer
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1OC)/C(=N/NC(=O)c1nc2n(C=CC=C2)c1C)/C

InChI:

InChI=1/C19H20N4O3/c1-12(14-8-9-15(25-3)16(11-14)26-4)21-22-19(24)18-13(2)23-10-6-5-7-17(23)20-18/h5-11H,1-4H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.707 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.64222	SlogP: 2.86022	Reactive groups: 0

Topological Properties
Globularity: 0.00552144	Sterimol/B1: 2.38263	Sterimol/B2: 2.51181	Sterimol/B3: 3.23183
Sterimol/B4: 7.1005	Sterimol/L: 20.5053

Surface and Volume Properties
Accessible surface: 638.596	Positive charged surface: 427.903	Negative charged surface: 210.693	Volume: 336.625
Hydrophobic surface: 551.786	Hydrophilic surface: 86.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01558599
ENAMINE-ZINC04863953