MMsINC Database Search


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MMsINC code: MMs02184047

Type: Neutral
Formula: C₁₂H₈N₆

SMILES:

n1cnc2n(nc(c2c1N)C#N)-c1ccccc1

InChI:

InChI=1/C12H8N6/c13-6-9-10-11(14)15-7-16-12(10)18(17-9)8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8385 kcal/mol

Physical Properties
Molecular Weight: 236.238 g/mol	logS: -3.58882	SlogP: 1.26938	Reactive groups: 0

Topological Properties
Globularity: 0.0238559	Sterimol/B1: 2.59295	Sterimol/B2: 2.64287	Sterimol/B3: 4.94698
Sterimol/B4: 5.42933	Sterimol/L: 13.3831

Surface and Volume Properties
Accessible surface: 434.404	Positive charged surface: 245.595	Negative charged surface: 183.253	Volume: 215.125
Hydrophobic surface: 223.244	Hydrophilic surface: 211.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.