MMsINC Database Search


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MMsINC code: MMs02613540

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ncccc2)cc1

InChI:

InChI=1/C21H17N5O/c1-27-16-10-8-15(9-11-16)24-20-14-19(17-6-2-4-12-22-17)25-21(26-20)18-7-3-5-13-23-18/h2-14H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.958 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -4.77186	SlogP: 4.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0193686	Sterimol/B1: 2.52691	Sterimol/B2: 3.61037	Sterimol/B3: 5.09698
Sterimol/B4: 7.57457	Sterimol/L: 18.2616

Surface and Volume Properties
Accessible surface: 620.599	Positive charged surface: 417.95	Negative charged surface: 202.649	Volume: 343.25
Hydrophobic surface: 531.45	Hydrophilic surface: 89.149

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.