MMsINC Database Search


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MMsINC code: MMs00859820

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1C)-c1cccnc1

InChI:

InChI=1/C20H16N4/c1-14-7-2-4-10-17(14)22-20-16-9-3-5-11-18(16)23-19(24-20)15-8-6-12-21-13-15/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)=92.6932 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.65399	SlogP: 4.74382	Reactive groups: 0

Topological Properties
Globularity: 0.0281872	Sterimol/B1: 2.22398	Sterimol/B2: 3.74707	Sterimol/B3: 6.20649
Sterimol/B4: 6.81807	Sterimol/L: 13.9102

Surface and Volume Properties
Accessible surface: 553.638	Positive charged surface: 325.147	Negative charged surface: 217.381	Volume: 308.625
Hydrophobic surface: 502.144	Hydrophilic surface: 51.494

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.