MMsINC Database Search


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MMsINC code: MMs01969582

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

o1cccc1Cn1c2N=Cn3nc(nc3-c2c(C)c1C)Cc1ccccc1

InChI:

InChI=1/C21H19N5O/c1-14-15(2)25(12-17-9-6-10-27-17)20-19(14)21-23-18(24-26(21)13-22-20)11-16-7-4-3-5-8-16/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.788 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.39634	SlogP: 4.38341	Reactive groups: 0

Topological Properties
Globularity: 0.0653753	Sterimol/B1: 2.29375	Sterimol/B2: 3.19944	Sterimol/B3: 4.55194
Sterimol/B4: 7.67034	Sterimol/L: 17.7949

Surface and Volume Properties
Accessible surface: 629.972	Positive charged surface: 379.724	Negative charged surface: 250.249	Volume: 349.25
Hydrophobic surface: 551.314	Hydrophilic surface: 78.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.