MMsINC Database Search


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MMsINC code: MMs00561651

Type: Neutral
Formula: C₁₆H₁₄N₁₀

SMILES:

n1nnn(Cc2ccccc2)c1N=Nc1nnnn1Cc1ccccc1

InChI:

InChI=1/C16H14N10/c1-3-7-13(8-4-1)11-25-15(19-21-23-25)17-18-16-20-22-24-26(16)12-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0089 kcal/mol

Physical Properties
Molecular Weight: 346.358 g/mol	logS: -3.70614	SlogP: 2.7044	Reactive groups: 0

Topological Properties
Globularity: 0.141102	Sterimol/B1: 2.5035	Sterimol/B2: 4.03042	Sterimol/B3: 5.92232
Sterimol/B4: 6.11733	Sterimol/L: 15.3939

Surface and Volume Properties
Accessible surface: 593.975	Positive charged surface: 274.722	Negative charged surface: 251.828	Volume: 310.125
Hydrophobic surface: 474.322	Hydrophilic surface: 119.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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.