MMsINC Database Search


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MMsINC code: MMs03285106

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

Oc1c2c(cccc2)c(N=NC(=O)c2cc3[nH]c(nc3cc2)C)cc1C

InChI:

InChI=1/C20H16N4O2/c1-11-9-17(14-5-3-4-6-15(14)19(11)25)23-24-20(26)13-7-8-16-18(10-13)22-12(2)21-16/h3-10,25H,1-2H3,(H,21,22)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5176 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.69742	SlogP: 4.96264	Reactive groups: 0

Topological Properties
Globularity: 0.00375802	Sterimol/B1: 1.969	Sterimol/B2: 2.08344	Sterimol/B3: 2.61772
Sterimol/B4: 8.83708	Sterimol/L: 18.9662

Surface and Volume Properties
Accessible surface: 608.07	Positive charged surface: 338	Negative charged surface: 259.449	Volume: 325.625
Hydrophobic surface: 479.841	Hydrophilic surface: 128.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.