MMsINC Database Search


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MMsINC code: MMs03449333

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(c1c(cc(cc1C)C#C)C)c1nc(nc(N)c1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C21H17N5O/c1-4-15-9-13(2)20(14(3)10-15)27-19-11-18(23)25-21(26-19)24-17-7-5-16(12-22)6-8-17/h1,5-11H,2-3H3,(H3,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9862 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -6.19999	SlogP: 4.06453	Reactive groups: 0

Topological Properties
Globularity: 0.130569	Sterimol/B1: 2.20501	Sterimol/B2: 5.1393	Sterimol/B3: 6.57544
Sterimol/B4: 7.28917	Sterimol/L: 18.2918

Surface and Volume Properties
Accessible surface: 648.988	Positive charged surface: 361.373	Negative charged surface: 287.615	Volume: 349.75
Hydrophobic surface: 466.966	Hydrophilic surface: 182.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.