MMsINC Database Search


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MMsINC code: MMs02113406

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(NCC=C)c1C#N)-c1ccncc1

InChI:

InChI=1/C20H17N5O/c1-3-10-23-20-17(13-21)18(14-4-6-16(26-2)7-5-14)24-19(25-20)15-8-11-22-12-9-15/h3-9,11-12H,1,10H2,2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2557 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.1157	SlogP: 3.68378	Reactive groups: 0

Topological Properties
Globularity: 0.0241718	Sterimol/B1: 2.53813	Sterimol/B2: 3.31065	Sterimol/B3: 5.62053
Sterimol/B4: 8.21432	Sterimol/L: 16.6407

Surface and Volume Properties
Accessible surface: 626.162	Positive charged surface: 404.735	Negative charged surface: 211.602	Volume: 335.375
Hydrophobic surface: 446.582	Hydrophilic surface: 179.58

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

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Ions/Tautomers related molecules: no related molecules available.