MMsINC Database Search


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MMsINC code: MMs02519816

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

o1c2c(nc1N\N=C(\Cc1ccccc1)/c1ncccc1)cccc2

InChI:

InChI=1/C20H16N4O/c1-2-8-15(9-3-1)14-18(16-10-6-7-13-21-16)23-24-20-22-17-11-4-5-12-19(17)25-20/h1-13H,14H2,(H,22,24)/b23-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5412 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.26161	SlogP: 4.28167	Reactive groups: 0

Topological Properties
Globularity: 0.0696985	Sterimol/B1: 2.21096	Sterimol/B2: 2.27471	Sterimol/B3: 5.06919
Sterimol/B4: 9.87769	Sterimol/L: 16.2628

Surface and Volume Properties
Accessible surface: 596.328	Positive charged surface: 350.417	Negative charged surface: 245.911	Volume: 321.75
Hydrophobic surface: 524.207	Hydrophilic surface: 72.121

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.