MMsINC Database Search


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MMsINC code: MMs02103556

Type: Neutral
Formula: C₁₁H₇N₅

SMILES:

n1cn(nc1)C(C#N)c1ccccc1C#N

InChI:

InChI=1/C11H7N5/c12-5-9-3-1-2-4-10(9)11(6-13)16-8-14-7-15-16/h1-4,7-8,11H/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9747 kcal/mol

Physical Properties
Molecular Weight: 209.212 g/mol	logS: -2.37359	SlogP: 1.35827	Reactive groups: 0

Topological Properties
Globularity: 0.253898	Sterimol/B1: 3.24556	Sterimol/B2: 3.40751	Sterimol/B3: 5.87118
Sterimol/B4: 6.37253	Sterimol/L: 10.8509

Surface and Volume Properties
Accessible surface: 411.837	Positive charged surface: 211.524	Negative charged surface: 200.313	Volume: 196.75
Hydrophobic surface: 200.382	Hydrophilic surface: 211.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.