MMsINC Database Search


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MMsINC code: MMs00382104

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1ccccc1\C=N\NC(=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/h1-9,11,18,21-22H,10H2,(H,20,23)/b15-8-,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8069 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -1.92086	SlogP: 1.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0180794	Sterimol/B1: 3.00947	Sterimol/B2: 3.50983	Sterimol/B3: 3.71258
Sterimol/B4: 4.80033	Sterimol/L: 20.6777

Surface and Volume Properties
Accessible surface: 590.105	Positive charged surface: 392.565	Negative charged surface: 197.54	Volume: 292.625
Hydrophobic surface: 417.877	Hydrophilic surface: 172.228

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