MMsINC Database Search


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MMsINC code: MMs00382102

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1ccccc1\C=N\N/C(/O)=C\C(=O)NCc1cccnc1

InChI:

InChI=1/C16H16N4O3/c21-14-6-2-1-5-13(14)11-19-20-16(23)8-15(22)18-10-12-4-3-7-17-9-12/h1-9,11,20-21,23H,10H2,(H,18,22)/b16-8+,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7317 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -1.73929	SlogP: 1.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0214649	Sterimol/B1: 2.43914	Sterimol/B2: 3.50553	Sterimol/B3: 3.71751
Sterimol/B4: 6.73383	Sterimol/L: 20.3313

Surface and Volume Properties
Accessible surface: 583.578	Positive charged surface: 394.853	Negative charged surface: 188.725	Volume: 293.375
Hydrophobic surface: 418.1	Hydrophilic surface: 165.478

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs00382101
ASINEX-ZINC04851669