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MMsINC code: MMs03200367

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C(=O)c1cc(ccc1)C)c1ccc(cc1)\C=N\N=C(N)N

InChI:

InChI=1/C16H16N4O2/c1-11-3-2-4-13(9-11)15(21)22-14-7-5-12(6-8-14)10-19-20-16(17)18/h2-10H,1H3,(H4,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6381 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.5062	SlogP: 1.82152	Reactive groups: 0

Topological Properties
Globularity: 0.0473414	Sterimol/B1: 2.43457	Sterimol/B2: 3.94763	Sterimol/B3: 4.27966
Sterimol/B4: 5.68358	Sterimol/L: 19.3371

Surface and Volume Properties
Accessible surface: 568.226	Positive charged surface: 358.63	Negative charged surface: 209.596	Volume: 286.625
Hydrophobic surface: 367.914	Hydrophilic surface: 200.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.