MMsINC Database Search


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MMsINC code: MMs02610664

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2cccnc2)-c2ccncc2)cc1

InChI:

InChI=1/C21H17N5O/c1-27-18-6-4-17(5-7-18)24-20-13-19(16-3-2-10-23-14-16)25-21(26-20)15-8-11-22-12-9-15/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)=93.5241 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -4.83426	SlogP: 4.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0195387	Sterimol/B1: 2.52978	Sterimol/B2: 3.5733	Sterimol/B3: 5.27835
Sterimol/B4: 6.85278	Sterimol/L: 18.1825

Surface and Volume Properties
Accessible surface: 609.156	Positive charged surface: 420.977	Negative charged surface: 177.313	Volume: 343.875
Hydrophobic surface: 517.563	Hydrophilic surface: 91.593

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.