MMsINC Database Search


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MMsINC code: MMs03541770

Type: Neutral
Formula: C₁₆H₁₁N₄+

SMILES:

[N+](#N)c1c2c(cccc2)c(N=Nc2ccccc2)cc1

InChI:

InChI=1/C16H11N4/c17-18-15-10-11-16(14-9-5-4-8-13(14)15)20-19-12-6-2-1-3-7-12/h1-11H/q+1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5139 kcal/mol

Physical Properties
Molecular Weight: 259.292 g/mol	logS: -5.19618	SlogP: 5.73978	Reactive groups: 0

Topological Properties
Globularity: 2.00167e-06	Sterimol/B1: 2.104	Sterimol/B2: 2.10585	Sterimol/B3: 4.61651
Sterimol/B4: 5.51542	Sterimol/L: 15.4266

Surface and Volume Properties
Accessible surface: 494.106	Positive charged surface: 215.172	Negative charged surface: 267.863	Volume: 252.75
Hydrophobic surface: 434.5	Hydrophilic surface: 59.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.