MMsINC Database Search


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MMsINC code: MMs00086548

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

Oc1n(-c2ccc(cc2)CC)c(nc1)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H19N5O/c1-4-13-5-7-14(8-6-13)22-15(23)10-18-17(22)21-16-19-11(2)9-12(3)20-16/h5-10,23H,4H2,1-3H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2739 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.99886	SlogP: 3.29071	Reactive groups: 0

Topological Properties
Globularity: 0.0430848	Sterimol/B1: 2.92953	Sterimol/B2: 3.17209	Sterimol/B3: 3.97127
Sterimol/B4: 8.40903	Sterimol/L: 15.7032

Surface and Volume Properties
Accessible surface: 594.781	Positive charged surface: 407.136	Negative charged surface: 187.645	Volume: 304.375
Hydrophobic surface: 472.705	Hydrophilic surface: 122.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.