MMsINC Database Search


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MMsINC code: MMs00837821

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccc(cc1)C)-c1ccncc1

InChI:

InChI=1/C20H16N4/c1-14-6-8-16(9-7-14)22-20-17-4-2-3-5-18(17)23-19(24-20)15-10-12-21-13-11-15/h2-13H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7969 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.96744	SlogP: 4.74382	Reactive groups: 0

Topological Properties
Globularity: 0.0263435	Sterimol/B1: 2.74105	Sterimol/B2: 2.98992	Sterimol/B3: 5.44349
Sterimol/B4: 7.39954	Sterimol/L: 15.1145

Surface and Volume Properties
Accessible surface: 549.558	Positive charged surface: 341.065	Negative charged surface: 199.009	Volume: 309.625
Hydrophobic surface: 492.257	Hydrophilic surface: 57.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.