MMsINC Database Search


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MMsINC code: MMs03757719

Type: Neutral
Formula: C₁₂H₁₇N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C2CCON(C2=NC1=O)C

InChI:

InChI=1/C12H17N3O5/c1-14-11-7(2-3-19-14)5-15(12(18)13-11)10-4-8(17)9(6-16)20-10/h5,8-10,16-17H,2-4,6H2,1H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2184 kcal/mol

Physical Properties
Molecular Weight: 283.284 g/mol	logS: -0.55965	SlogP: -0.5603	Reactive groups: 1

Topological Properties
Globularity: 0.108245	Sterimol/B1: 2.02917	Sterimol/B2: 3.36641	Sterimol/B3: 4.72893
Sterimol/B4: 6.30828	Sterimol/L: 13.797

Surface and Volume Properties
Accessible surface: 491.043	Positive charged surface: 383.094	Negative charged surface: 107.949	Volume: 247.75
Hydrophobic surface: 323.075	Hydrophilic surface: 167.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.