MMsINC Database Search


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MMsINC code: MMs03775134

Type: Neutral
Formula: C₂₀H₁₄N₄O₆

SMILES:

Oc1ccc(cc1)C(=O)N=Nc1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H14N4O6/c25-18-11-3-13(4-12-18)19(26)22-21-15-5-7-16(8-6-15)23-30-20(27)14-1-9-17(10-2-14)24(28)29/h1-12,23,25H/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.976 kcal/mol

Physical Properties
Molecular Weight: 406.354 g/mol	logS: -5.94019	SlogP: 4.4084	Reactive groups: 0

Topological Properties
Globularity: 0.00052333	Sterimol/B1: 2.10998	Sterimol/B2: 2.21329	Sterimol/B3: 5.73736
Sterimol/B4: 6.52511	Sterimol/L: 20.9844

Surface and Volume Properties
Accessible surface: 674.1	Positive charged surface: 298.313	Negative charged surface: 375.787	Volume: 351.5
Hydrophobic surface: 440.535	Hydrophilic surface: 233.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.