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MMsINC code: MMs01078733

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

Oc1cc2c([nH]cc2CCN/C(/O)=C/2\CCCNC\2=O)cc1

InChI:

InChI=1/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,18-20,22H,1-2,5-7H2,(H,17,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3911 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -1.76535	SlogP: 1.68517	Reactive groups: 0

Topological Properties
Globularity: 0.0568252	Sterimol/B1: 3.24354	Sterimol/B2: 3.78323	Sterimol/B3: 3.79469
Sterimol/B4: 6.08995	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 557.514	Positive charged surface: 389.088	Negative charged surface: 162.922	Volume: 282.25
Hydrophobic surface: 353.27	Hydrophilic surface: 204.244

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01078734
CHEMSTAR-ZINC01507228