MMsINC Database Search


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MMsINC code: MMs01614361

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1n(cc(c1)\C=N\Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N4/c1-3-7-15(8-4-1)19-17-11-14-12-18-20(13-14)16-9-5-2-6-10-16/h1-13,19H/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5949 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.16082	SlogP: 3.3183	Reactive groups: 0

Topological Properties
Globularity: 2.91645e-07	Sterimol/B1: 2.10026	Sterimol/B2: 2.10112	Sterimol/B3: 3.28734
Sterimol/B4: 4.61182	Sterimol/L: 18.5416

Surface and Volume Properties
Accessible surface: 528.632	Positive charged surface: 294.687	Negative charged surface: 233.944	Volume: 266.5
Hydrophobic surface: 453.417	Hydrophilic surface: 75.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.