MMsINC Database Search


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MMsINC code: MMs03322676

Type: Neutral
Formula: C₉H₁₃N₃O₇

SMILES:

O1C(C(O)CO)C(O)C(O)C1N1N=CC(=O)NC1=O

InChI:

InChI=1/C9H13N3O7/c13-2-3(14)7-5(16)6(17)8(19-7)12-9(18)11-4(15)1-10-12/h1,3,5-8,13-14,16-17H,2H2,(H,11,15,18)/t3-,5+,6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.013 kcal/mol

Physical Properties
Molecular Weight: 275.217 g/mol	logS: 0.36422	SlogP: -3.6761	Reactive groups: 0

Topological Properties
Globularity: 0.179208	Sterimol/B1: 2.51272	Sterimol/B2: 3.95919	Sterimol/B3: 4.52469
Sterimol/B4: 5.5092	Sterimol/L: 13.0832

Surface and Volume Properties
Accessible surface: 441.882	Positive charged surface: 320.143	Negative charged surface: 121.738	Volume: 216.5
Hydrophobic surface: 145.321	Hydrophilic surface: 296.561

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.