MMsINC Database Search


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MMsINC code: MMs01087735

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C20H14N4O/c25-20-19(17-8-4-5-9-18(17)22-20)21-14-10-12-16(13-11-14)24-23-15-6-2-1-3-7-15/h1-13H,(H,21,22,25)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.871 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -5.85215	SlogP: 5.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0135483	Sterimol/B1: 2.62817	Sterimol/B2: 2.90714	Sterimol/B3: 3.46284
Sterimol/B4: 5.1298	Sterimol/L: 20.158

Surface and Volume Properties
Accessible surface: 593.106	Positive charged surface: 323.915	Negative charged surface: 269.191	Volume: 311.125
Hydrophobic surface: 517.22	Hydrophilic surface: 75.886

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.