MMsINC Database Search


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MMsINC code: MMs00376073

Type: Neutral
Formula: C₁₉H₁₄N₄O₅

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1OC)C=C(C#N)C#N

InChI:

InChI=1/C19H14N4O5/c1-27-18-9-13(8-14(10-20)11-21)2-7-17(18)28-12-19(24)22-15-3-5-16(6-4-15)23(25)26/h2-9H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.787 kcal/mol

Physical Properties
Molecular Weight: 378.344 g/mol	logS: -5.51601	SlogP: 3.05147	Reactive groups: 0

Topological Properties
Globularity: 0.0134922	Sterimol/B1: 2.41892	Sterimol/B2: 2.5922	Sterimol/B3: 3.25069
Sterimol/B4: 8.90011	Sterimol/L: 21.8162

Surface and Volume Properties
Accessible surface: 652.664	Positive charged surface: 343.72	Negative charged surface: 308.945	Volume: 335.5
Hydrophobic surface: 366.723	Hydrophilic surface: 285.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.