MMsINC Database Search


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MMsINC code: MMs00355192

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1ccccc1C(=O)NN\C(=C\C(=O)Nc1ncccc1)\C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.135 kcal/mol

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

Topological Properties
Globularity: 0.00535766	Sterimol/B1: 2.13519	Sterimol/B2: 2.33218	Sterimol/B3: 2.61435
Sterimol/B4: 8.17847	Sterimol/L: 18.2559

Surface and Volume Properties
Accessible surface: 573.78	Positive charged surface: 345.891	Negative charged surface: 227.889	Volume: 291.75
Hydrophobic surface: 421.557	Hydrophilic surface: 152.223

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

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Parent related molecule:

MMs00355191
ASINEX-ZINC04600938