MMsINC Database Search


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MMsINC code: MMs01078736

Type: Tautomer
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)=34.698 kcal/mol

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

Topological Properties
Globularity: 0.063055	Sterimol/B1: 3.35371	Sterimol/B2: 3.82835	Sterimol/B3: 4.15714
Sterimol/B4: 6.07354	Sterimol/L: 16.8957

Surface and Volume Properties
Accessible surface: 558.206	Positive charged surface: 390.835	Negative charged surface: 162.937	Volume: 285.375
Hydrophobic surface: 348.212	Hydrophilic surface: 209.994

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

search links for this molecule:

Parent related molecule:

MMs01078733
CHEMSTAR-ZINC01507228