MMsINC Database Search


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MMsINC code: MMs00733708

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1ccncc1

InChI:

InChI=1/C20H14N4O/c25-20(14-8-10-21-11-9-14)23-16-5-3-4-15(12-16)19-13-22-17-6-1-2-7-18(17)24-19/h1-13H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.69 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -3.79111	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.016198	Sterimol/B1: 2.63948	Sterimol/B2: 3.03555	Sterimol/B3: 3.24444
Sterimol/B4: 8.71634	Sterimol/L: 16.7827

Surface and Volume Properties
Accessible surface: 580.799	Positive charged surface: 351.686	Negative charged surface: 223.743	Volume: 311.125
Hydrophobic surface: 485.636	Hydrophilic surface: 95.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.