MMsINC Database Search


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MMsINC code: MMs00172145

Type: Neutral
Formula: C₂₂H₁₂N₄O₂

SMILES:

O1c2c(C=C(c3nn(cc3C=C(C#N)C#N)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C22H12N4O2/c23-12-15(13-24)10-17-14-26(18-7-2-1-3-8-18)25-21(17)19-11-16-6-4-5-9-20(16)28-22(19)27/h1-11,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.136 kcal/mol

Physical Properties
Molecular Weight: 364.364 g/mol	logS: -6.09903	SlogP: 3.76247	Reactive groups: 0

Topological Properties
Globularity: 0.00686782	Sterimol/B1: 2.52355	Sterimol/B2: 2.99715	Sterimol/B3: 3.18187
Sterimol/B4: 10.7402	Sterimol/L: 17.073

Surface and Volume Properties
Accessible surface: 610.858	Positive charged surface: 281.944	Negative charged surface: 328.914	Volume: 337.875
Hydrophobic surface: 407.282	Hydrophilic surface: 203.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.