MMsINC Database Search


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MMsINC code: MMs03779600

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O1C(C#C)(CO)C(O)CC1N1C=C(C)C(=NC1=O)N

InChI:

InChI=1/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4893 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -1.41232	SlogP: -0.845392	Reactive groups: 0

Topological Properties
Globularity: 0.121856	Sterimol/B1: 2.78205	Sterimol/B2: 3.19407	Sterimol/B3: 4.18395
Sterimol/B4: 5.12108	Sterimol/L: 12.6989

Surface and Volume Properties
Accessible surface: 475.927	Positive charged surface: 300.032	Negative charged surface: 175.895	Volume: 241
Hydrophobic surface: 266.091	Hydrophilic surface: 209.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.