MMsINC Database Search


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MMsINC code: MMs02415506

Type: Neutral
Formula: C₁₀H₁₃N₃O₇

SMILES:

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

InChI:

InChI=1/C10H13N3O7/c11-8(18)7-5(16)4(15)6(17)9(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-7,9,15-17H,(H2,11,18)(H,12,14,19)/t4-,5+,6+,7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4747 kcal/mol

Physical Properties
Molecular Weight: 287.228 g/mol	logS: -0.15021	SlogP: -3.6552	Reactive groups: 0

Topological Properties
Globularity: 0.154686	Sterimol/B1: 2.47253	Sterimol/B2: 3.69117	Sterimol/B3: 5.34496
Sterimol/B4: 5.56799	Sterimol/L: 13.167

Surface and Volume Properties
Accessible surface: 453.825	Positive charged surface: 276.816	Negative charged surface: 177.009	Volume: 225.125
Hydrophobic surface: 114.242	Hydrophilic surface: 339.583

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.