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MMsINC code: MMs01901474

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O1CCN(CC1)c1nc(cc(n1)N\N=C\c1cc(OCC)c(O)cc1)C

InChI:

InChI=1/C18H23N5O3/c1-3-26-16-11-14(4-5-15(16)24)12-19-22-17-10-13(2)20-18(21-17)23-6-8-25-9-7-23/h4-5,10-12,24H,3,6-9H2,1-2H3,(H,20,21,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.268 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -3.37069	SlogP: 2.17192	Reactive groups: 0

Topological Properties
Globularity: 0.0163606	Sterimol/B1: 2.94223	Sterimol/B2: 3.17013	Sterimol/B3: 5.29109
Sterimol/B4: 6.33807	Sterimol/L: 17.8489

Surface and Volume Properties
Accessible surface: 660.077	Positive charged surface: 497.214	Negative charged surface: 162.864	Volume: 344.375
Hydrophobic surface: 489.226	Hydrophilic surface: 170.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.