MMsINC Database Search


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MMsINC code: MMs03384715

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=O)N=C1N

InChI:

InChI=1/C9H13N3O5/c10-9-11-5(14)1-2-12(9)8-7(16)6(15)4(3-13)17-8/h1-2,4,6-8,13,15-16H,3H2,(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5967 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.07241	SlogP: -2.904	Reactive groups: 0

Topological Properties
Globularity: 0.0996313	Sterimol/B1: 2.51379	Sterimol/B2: 2.77935	Sterimol/B3: 3.28083
Sterimol/B4: 6.15701	Sterimol/L: 12.2928

Surface and Volume Properties
Accessible surface: 421.42	Positive charged surface: 284.354	Negative charged surface: 137.066	Volume: 204.75
Hydrophobic surface: 153.18	Hydrophilic surface: 268.24

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: no related molecules available.