MMsINC Database Search


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MMsINC code: MMs01660645

Type: Tautomer
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(CC)c1ncccc1C(OCC(=O)C(C(=N)C)C#N)=O

InChI:

InChI=1/C14H15N3O4/c1-3-20-13-10(5-4-6-17-13)14(19)21-8-12(18)11(7-15)9(2)16/h4-6,11,16H,3,8H2,1-2H3/b16-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9224 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.20199	SlogP: 1.38565	Reactive groups: 1

Topological Properties
Globularity: 0.0582787	Sterimol/B1: 1.969	Sterimol/B2: 3.47541	Sterimol/B3: 5.05694
Sterimol/B4: 8.40716	Sterimol/L: 15.7177

Surface and Volume Properties
Accessible surface: 552.363	Positive charged surface: 353.133	Negative charged surface: 199.23	Volume: 269.375
Hydrophobic surface: 348.259	Hydrophilic surface: 204.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01660644
ENAMINE-ZINC06294477