MMsINC Database Search


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MMsINC code: MMs00594177

Type: Neutral
Formula: C₁₉H₁₃N₅

SMILES:

n1cc(C#N)c(Nc2ccccc2)c(C#N)c1Nc1ccccc1

InChI:

InChI=1/C19H13N5/c20-11-14-13-22-19(24-16-9-5-2-6-10-16)17(12-21)18(14)23-15-7-3-1-4-8-15/h1-10,13H,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.835 kcal/mol

Physical Properties
Molecular Weight: 311.348 g/mol	logS: -4.3805	SlogP: 4.31217	Reactive groups: 0

Topological Properties
Globularity: 0.0811494	Sterimol/B1: 3.0107	Sterimol/B2: 3.30403	Sterimol/B3: 5.46646
Sterimol/B4: 6.78091	Sterimol/L: 16.5971

Surface and Volume Properties
Accessible surface: 568.711	Positive charged surface: 307.755	Negative charged surface: 260.956	Volume: 303.5
Hydrophobic surface: 402.745	Hydrophilic surface: 165.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.