MMsINC Database Search


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MMsINC code: MMs01222752

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C(Nc1ccc(cc1)C)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H14N2O3/c1-12-5-8-14(9-6-12)17-16(19)10-7-13-3-2-4-15(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8126 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -5.12484	SlogP: 3.55512	Reactive groups: 0

Topological Properties
Globularity: 0.00983527	Sterimol/B1: 2.58841	Sterimol/B2: 2.62184	Sterimol/B3: 3.84704
Sterimol/B4: 4.87744	Sterimol/L: 18.7278

Surface and Volume Properties
Accessible surface: 534.845	Positive charged surface: 254.482	Negative charged surface: 280.363	Volume: 267.625
Hydrophobic surface: 406.426	Hydrophilic surface: 128.419

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