MMsINC Database Search


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MMsINC code: MMs02614490

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

OCCCNc1nc(nc(c1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C17H17N5O/c23-11-1-6-20-16-12-15(13-2-7-18-8-3-13)21-17(22-16)14-4-9-19-10-5-14/h2-5,7-10,12,23H,1,6,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.602 kcal/mol

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

Topological Properties
Globularity: 0.00929797	Sterimol/B1: 2.37357	Sterimol/B2: 2.3774	Sterimol/B3: 3.98549
Sterimol/B4: 9.69664	Sterimol/L: 16.6367

Surface and Volume Properties
Accessible surface: 568.326	Positive charged surface: 418.246	Negative charged surface: 139.009	Volume: 299.25
Hydrophobic surface: 427.595	Hydrophilic surface: 140.731

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.