MMsINC Database Search


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MMsINC code: MMs02020382

Type: Neutral
Formula: C₁₅H₈N₈

SMILES:

n1c2c(nc(C#N)c1C#N)n(Nc1ccccc1)c(N)c2C#N

InChI:

InChI=1/C15H8N8/c16-6-10-13-15(21-12(8-18)11(7-17)20-13)23(14(10)19)22-9-4-2-1-3-5-9/h1-5,22H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2197 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -3.64285	SlogP: 1.50375	Reactive groups: 0

Topological Properties
Globularity: 0.132784	Sterimol/B1: 3.07417	Sterimol/B2: 4.77187	Sterimol/B3: 5.19713
Sterimol/B4: 7.33366	Sterimol/L: 14.5567

Surface and Volume Properties
Accessible surface: 529.408	Positive charged surface: 270.751	Negative charged surface: 258.657	Volume: 271.75
Hydrophobic surface: 190.811	Hydrophilic surface: 338.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.