MMsINC Database Search


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MMsINC code: MMs03169008

Type: Neutral
Formula: C₁₂H₈N₆

SMILES:

[nH]1c2ncnc(N)c2nc1-c1cc(ccc1)C#N

InChI:

InChI=1/C12H8N6/c13-5-7-2-1-3-8(4-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0091 kcal/mol

Physical Properties
Molecular Weight: 236.238 g/mol	logS: -4.54067	SlogP: 1.47378	Reactive groups: 0

Topological Properties
Globularity: 3.48369e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09943	Sterimol/B3: 2.48427
Sterimol/B4: 6.61023	Sterimol/L: 13.5974

Surface and Volume Properties
Accessible surface: 441.236	Positive charged surface: 277.142	Negative charged surface: 164.094	Volume: 213.875
Hydrophobic surface: 193.245	Hydrophilic surface: 247.991

Pharmacophoric Properties
Hydrogen bond donors: 4	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.