MMsINC Database Search


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MMsINC code: MMs00780893

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O(C)c1c2nc(ccc2ccc1)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H14N2O3/c1-23-17-7-3-5-14-9-11-15(19-18(14)17)10-8-13-4-2-6-16(12-13)20(21)22/h2-12H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.015 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -5.21423	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.00258202	Sterimol/B1: 2.34583	Sterimol/B2: 2.37254	Sterimol/B3: 2.37755
Sterimol/B4: 8.46408	Sterimol/L: 16.7749

Surface and Volume Properties
Accessible surface: 558.907	Positive charged surface: 283.688	Negative charged surface: 269.684	Volume: 288.625
Hydrophobic surface: 451.68	Hydrophilic surface: 107.227

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.