MMsINC Database Search


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MMsINC code: MMs01831346

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1c(cc(nc1NNC(\C=C/c1ccccc1)=C)C)C

InChI:

InChI=1/C16H18N4/c1-12(9-10-15-7-5-4-6-8-15)19-20-16-17-13(2)11-14(3)18-16/h4-11,19H,1H2,2-3H3,(H,17,18,20)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.35 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.66394	SlogP: 3.23704	Reactive groups: 1

Topological Properties
Globularity: 0.119492	Sterimol/B1: 2.09785	Sterimol/B2: 3.01397	Sterimol/B3: 5.39215
Sterimol/B4: 7.60196	Sterimol/L: 13.0445

Surface and Volume Properties
Accessible surface: 492.271	Positive charged surface: 304.788	Negative charged surface: 187.482	Volume: 276.25
Hydrophobic surface: 420.68	Hydrophilic surface: 71.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.