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MMsINC code: MMs03782871

Type: Neutral
Formula: C₁₀H₁₃N₃O₇

SMILES:

O1C(C(N)C(O)=O)C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H13N3O7/c11-4(9(17)18)7-5(15)6(16)8(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-8,15-16H,11H2,(H,17,18)(H,12,14,19)/t4-,5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8351 kcal/mol

Physical Properties
Molecular Weight: 287.228 g/mol	logS: 0.23861	SlogP: -3.0895	Reactive groups: 0

Topological Properties
Globularity: 0.160323	Sterimol/B1: 2.55048	Sterimol/B2: 3.3332	Sterimol/B3: 3.90365
Sterimol/B4: 6.86657	Sterimol/L: 12.053

Surface and Volume Properties
Accessible surface: 449.179	Positive charged surface: 273.129	Negative charged surface: 176.05	Volume: 223.625
Hydrophobic surface: 110.927	Hydrophilic surface: 338.252

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.