MMsINC Database Search


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MMsINC code: MMs03403498

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C11H12N2O4/c1-2-7-4-12-11(16)13(5-7)10-3-8(15)9(6-14)17-10/h1,4-5,8-10,14-15H,3,6H2/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4879 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.15895	SlogP: -0.521892	Reactive groups: 0

Topological Properties
Globularity: 0.122875	Sterimol/B1: 2.12316	Sterimol/B2: 3.94999	Sterimol/B3: 4.12088
Sterimol/B4: 4.71163	Sterimol/L: 14.0407

Surface and Volume Properties
Accessible surface: 446.595	Positive charged surface: 273.736	Negative charged surface: 172.86	Volume: 213.25
Hydrophobic surface: 267.409	Hydrophilic surface: 179.186

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.