MMsINC Database Search


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MMsINC code: MMs00767904

Type: Neutral
Formula: C₁₈H₁₂N₂O₄

SMILES:

o1c(ccc1\C=C\C(=O)c1cccnc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H12N2O4/c21-17(13-4-3-11-19-12-13)9-7-14-8-10-18(24-14)15-5-1-2-6-16(15)20(22)23/h1-12H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.209 kcal/mol

Physical Properties
Molecular Weight: 320.304 g/mol	logS: -5.64235	SlogP: 4.1459	Reactive groups: 1

Topological Properties
Globularity: 0.0390688	Sterimol/B1: 2.18284	Sterimol/B2: 3.85992	Sterimol/B3: 5.24863
Sterimol/B4: 6.24292	Sterimol/L: 16.5904

Surface and Volume Properties
Accessible surface: 555.227	Positive charged surface: 289.575	Negative charged surface: 265.652	Volume: 289.25
Hydrophobic surface: 441.449	Hydrophilic surface: 113.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.