MMsINC Database Search


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MMsINC code: MMs00139050

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n12ncnc1NC(N)=C(C#N)C2c1ccccc1

InChI:

InChI=1/C12H10N6/c13-6-9-10(8-4-2-1-3-5-8)18-12(15-7-16-18)17-11(9)14/h1-5,7,10H,14H2,(H,15,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.841 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -2.89798	SlogP: 1.08238	Reactive groups: 0

Topological Properties
Globularity: 0.257868	Sterimol/B1: 3.30744	Sterimol/B2: 4.58114	Sterimol/B3: 5.19855
Sterimol/B4: 6.0761	Sterimol/L: 10.906

Surface and Volume Properties
Accessible surface: 436.393	Positive charged surface: 260.143	Negative charged surface: 176.249	Volume: 217.875
Hydrophobic surface: 204.319	Hydrophilic surface: 232.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.