MMsINC Database Search


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MMsINC code: MMs03218296

Type: Neutral
Formula: C₂₀H₁₃N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(cc2)C#N)c2c1cccc2

InChI:

InChI=1/C20H13N3/c21-13-14-9-11-15(12-10-14)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.524 kcal/mol

Physical Properties
Molecular Weight: 295.345 g/mol	logS: -5.79135	SlogP: 5.00328	Reactive groups: 0

Topological Properties
Globularity: 0.158158	Sterimol/B1: 2.45216	Sterimol/B2: 3.45989	Sterimol/B3: 4.52963
Sterimol/B4: 9.61912	Sterimol/L: 13.924

Surface and Volume Properties
Accessible surface: 533.658	Positive charged surface: 282.632	Negative charged surface: 245.301	Volume: 293
Hydrophobic surface: 413.634	Hydrophilic surface: 120.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.