MMsINC Database Search


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MMsINC code: MMs02211506

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

n1c(nccc1N=Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H12N4/c1-3-7-13(8-4-1)16-17-12-11-15(18-16)20-19-14-9-5-2-6-10-14/h1-12H/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5059 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -5.17746	SlogP: 4.559	Reactive groups: 0

Topological Properties
Globularity: 3.83245e-07	Sterimol/B1: 2.0996	Sterimol/B2: 2.10055	Sterimol/B3: 2.85084
Sterimol/B4: 7.8447	Sterimol/L: 16.2884

Surface and Volume Properties
Accessible surface: 514.546	Positive charged surface: 284.972	Negative charged surface: 224.039	Volume: 258.875
Hydrophobic surface: 483.844	Hydrophilic surface: 30.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.