MMsINC Database Search


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MMsINC code: MMs03488652

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1cc(ccc1)C(=O)NN\C(=C\C(=O)Nc1ncccc1)\C

InChI:

InChI=1/C16H16N4O3/c1-11(9-15(22)18-14-7-2-3-8-17-14)19-20-16(23)12-5-4-6-13(21)10-12/h2-10,19,21H,1H3,(H,20,23)(H,17,18,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2864 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.49463	SlogP: 1.5641	Reactive groups: 0

Topological Properties
Globularity: 0.00428451	Sterimol/B1: 2.14956	Sterimol/B2: 2.35226	Sterimol/B3: 2.51122
Sterimol/B4: 8.0307	Sterimol/L: 18.8173

Surface and Volume Properties
Accessible surface: 578.264	Positive charged surface: 344.688	Negative charged surface: 233.576	Volume: 288.625
Hydrophobic surface: 410.699	Hydrophilic surface: 167.565

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

MMs03488651
PUBCHEM-ZINC06014310