MMsINC Database Search


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MMsINC code: MMs03187412

Type: Neutral
Formula: C₂₃H₁₆N₄O₃

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)
cccc2

InChI:

InChI=1/C23H16N4O3/c24-14-18(23-25-21-6-1-2-7-22(21)26-23)12-17-4-3-5-20(13-17)30-15-16-8-10-19(11-9-16)27(28)29/h1-13H,15H2,(H,25,26)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.316 kcal/mol

Physical Properties
Molecular Weight: 396.406 g/mol	logS: -6.87915	SlogP: 5.38068	Reactive groups: 0

Topological Properties
Globularity: 0.0323492	Sterimol/B1: 3.2424	Sterimol/B2: 3.69847	Sterimol/B3: 3.74758
Sterimol/B4: 8.6303	Sterimol/L: 20.609

Surface and Volume Properties
Accessible surface: 683.263	Positive charged surface: 332.319	Negative charged surface: 350.944	Volume: 368.75
Hydrophobic surface: 504.283	Hydrophilic surface: 178.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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.