MMsINC Database Search


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MMsINC code: MMs00919071

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H17N5O/c1-25-12-13(14-6-2-4-8-16(14)25)10-11-18-22-19(24-20(21)23-18)15-7-3-5-9-17(15)26/h2-12,26H,1H3,(H2,21,22,23,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6447 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.35954	SlogP: 3.8477	Reactive groups: 0

Topological Properties
Globularity: 0.00231872	Sterimol/B1: 2.18694	Sterimol/B2: 2.19147	Sterimol/B3: 2.51641
Sterimol/B4: 8.8253	Sterimol/L: 18.7267

Surface and Volume Properties
Accessible surface: 624.685	Positive charged surface: 376.189	Negative charged surface: 237.121	Volume: 330.75
Hydrophobic surface: 458.688	Hydrophilic surface: 165.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.