MMsINC Database Search


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MMsINC code: MMs03522432

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -0.28169	SlogP: -0.2459	Reactive groups: 0

Topological Properties
Globularity: 0.102615	Sterimol/B1: 2.45445	Sterimol/B2: 3.60444	Sterimol/B3: 4.6017
Sterimol/B4: 6.2458	Sterimol/L: 14.003

Surface and Volume Properties
Accessible surface: 485.115	Positive charged surface: 374.958	Negative charged surface: 110.157	Volume: 249.5
Hydrophobic surface: 330.574	Hydrophilic surface: 154.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.