MMsINC Database Search


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MMsINC code: MMs00137464

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O1C(CC(OC)=O)=C(C(OC)=O)C(C(C#N)=C1N)c1cccnc1

InChI:

InChI=1/C16H15N3O5/c1-22-12(20)6-11-14(16(21)23-2)13(9-4-3-5-19-8-9)10(7-17)15(18)24-11/h3-5,8,13H,6,18H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8203 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -2.51111	SlogP: 0.879484	Reactive groups: 1

Topological Properties
Globularity: 0.129244	Sterimol/B1: 3.72913	Sterimol/B2: 3.96296	Sterimol/B3: 5.90558
Sterimol/B4: 5.95618	Sterimol/L: 14.8887

Surface and Volume Properties
Accessible surface: 559.457	Positive charged surface: 402.466	Negative charged surface: 156.991	Volume: 293.5
Hydrophobic surface: 365.521	Hydrophilic surface: 193.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.