MMsINC Database Search


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MMsINC code: MMs02614450

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

OCCCNc1nc(nc(c1)-c1cccnc1)-c1ccncc1

InChI:

InChI=1/C17H17N5O/c23-10-2-7-20-16-11-15(14-3-1-6-19-12-14)21-17(22-16)13-4-8-18-9-5-13/h1,3-6,8-9,11-12,23H,2,7,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6697 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.95925	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.00928249	Sterimol/B1: 2.37499	Sterimol/B2: 2.37535	Sterimol/B3: 3.35848
Sterimol/B4: 11.1557	Sterimol/L: 16.6001

Surface and Volume Properties
Accessible surface: 573.746	Positive charged surface: 417.348	Negative charged surface: 145.326	Volume: 300.375
Hydrophobic surface: 431.689	Hydrophilic surface: 142.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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.