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MMsINC code: MMs00351534

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C(NN\C(=C/C(=O)Nc1ncccc1)\C)c1ccccc1

InChI:

InChI=1/C16H16N4O2/c1-12(11-15(21)18-14-9-5-6-10-17-14)19-20-16(22)13-7-3-2-4-8-13/h2-11,19H,1H3,(H,20,22)(H,17,18,21)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3565 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.85658	SlogP: 1.8585	Reactive groups: 0

Topological Properties
Globularity: 0.00751781	Sterimol/B1: 2.30375	Sterimol/B2: 2.52787	Sterimol/B3: 2.61169
Sterimol/B4: 7.93234	Sterimol/L: 18.1812

Surface and Volume Properties
Accessible surface: 553.666	Positive charged surface: 321.431	Negative charged surface: 232.235	Volume: 282.125
Hydrophobic surface: 440.433	Hydrophilic surface: 113.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00351535
ASINEX-ZINC04551051