MMsINC Database Search


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MMsINC code: MMs02384069

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N=Nc2cc(C=C)c(N(C)C)cc2)cc1

InChI:

InChI=1/C16H16N4O2/c1-4-12-11-14(7-10-16(12)19(2)3)18-17-13-5-8-15(9-6-13)20(21)22/h4-11H,1H2,2-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.544 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.77856	SlogP: 4.7192	Reactive groups: 0

Topological Properties
Globularity: 0.0246647	Sterimol/B1: 2.38232	Sterimol/B2: 2.807	Sterimol/B3: 4.76978
Sterimol/B4: 6.99502	Sterimol/L: 17.3976

Surface and Volume Properties
Accessible surface: 556.166	Positive charged surface: 309.665	Negative charged surface: 246.501	Volume: 284.75
Hydrophobic surface: 436.476	Hydrophilic surface: 119.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.