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MMsINC code: MMs03781581

Type: Neutral
Formula: C₁₀H₁₇N₃O₄

SMILES:

O=C1NC(=O)N(C=C1C)C(OC(CN)CO)C

InChI:

InChI=1/C10H17N3O4/c1-6-4-13(10(16)12-9(6)15)7(2)17-8(3-11)5-14/h4,7-8,14H,3,5,11H2,1-2H3,(H,12,15,16)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3312 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -0.16341	SlogP: -0.8758	Reactive groups: 0

Topological Properties
Globularity: 0.152431	Sterimol/B1: 3.25704	Sterimol/B2: 3.4504	Sterimol/B3: 4.03564
Sterimol/B4: 5.21856	Sterimol/L: 12.6508

Surface and Volume Properties
Accessible surface: 458.864	Positive charged surface: 327.709	Negative charged surface: 131.155	Volume: 225
Hydrophobic surface: 232.487	Hydrophilic surface: 226.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03781582
PUBCHEM-ZINC06523459