MMsINC Database Search


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MMsINC code: MMs00382105

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)CC(=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/h1-7,9,11,21H,8,10H2,(H,18,22)(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2839 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -1.97255	SlogP: 1.2102	Reactive groups: 0

Topological Properties
Globularity: 0.019297	Sterimol/B1: 3.12291	Sterimol/B2: 3.50059	Sterimol/B3: 3.72199
Sterimol/B4: 4.74324	Sterimol/L: 20.8287

Surface and Volume Properties
Accessible surface: 593.012	Positive charged surface: 402.563	Negative charged surface: 190.449	Volume: 294.75
Hydrophobic surface: 415.119	Hydrophilic surface: 177.893

Pharmacophoric Properties
Hydrogen bond donors: 3	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