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MMsINC code: MMs02504279

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(C(O)CO)C(N)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H15N3O5/c11-5-3-8(18-9(5)6(15)4-14)13-2-1-7(16)12-10(13)17/h1-2,5-6,8-9,14-15H,3-4,11H2,(H,12,16,17)/t5-,6-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8509 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: 0.03268	SlogP: -2.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0849466	Sterimol/B1: 2.53278	Sterimol/B2: 3.19751	Sterimol/B3: 3.40211
Sterimol/B4: 6.92417	Sterimol/L: 13.1118

Surface and Volume Properties
Accessible surface: 439.106	Positive charged surface: 291.297	Negative charged surface: 147.808	Volume: 219.125
Hydrophobic surface: 179.096	Hydrophilic surface: 260.01

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02504280
NCID-ZINC05834283