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MMsINC code: MMs02169786

Type: Neutral
Formula: C₁₄H₂₃N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN(CCO)CCO)C

InChI:

InChI=1/C14H23N5O5/c1-16-12-11(13(23)17(2)14(16)24)19(9-15-12)8-10(22)7-18(3-5-20)4-6-21/h9-10,20-22H,3-8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9856 kcal/mol

Physical Properties
Molecular Weight: 341.368 g/mol	logS: 0.0214	SlogP: -1.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0758309	Sterimol/B1: 2.84518	Sterimol/B2: 3.50232	Sterimol/B3: 4.49228
Sterimol/B4: 6.3679	Sterimol/L: 16.2267

Surface and Volume Properties
Accessible surface: 570.655	Positive charged surface: 491.328	Negative charged surface: 79.3266	Volume: 308.625
Hydrophobic surface: 391.117	Hydrophilic surface: 179.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02169787
MAYBRIDGE-ZINC04344396