MMsINC Database Search


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MMsINC code: MMs01865540

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C21H17N5O/c1-13-18-19(14-8-10-16(27-2)11-9-14)17(12-22)20(23)24-21(18)26(25-13)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.334 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -6.53761	SlogP: 3.8584	Reactive groups: 0

Topological Properties
Globularity: 0.048227	Sterimol/B1: 2.40122	Sterimol/B2: 3.44423	Sterimol/B3: 3.50348
Sterimol/B4: 8.41713	Sterimol/L: 18.3146

Surface and Volume Properties
Accessible surface: 601.632	Positive charged surface: 371.464	Negative charged surface: 224.602	Volume: 342.125
Hydrophobic surface: 454.63	Hydrophilic surface: 147.002

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

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Ions/Tautomers related molecules: no related molecules available.