MMsINC Database Search


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MMsINC code: MMs01224590

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

Oc1nc2c(ccc(c2)C)c(c1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O3/c1-10-2-7-13-14(9-16(19)17-15(13)8-10)11-3-5-12(6-4-11)18(20)21/h2-9H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.139 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -5.61326	SlogP: 3.82402	Reactive groups: 0

Topological Properties
Globularity: 0.0437446	Sterimol/B1: 2.40849	Sterimol/B2: 2.64018	Sterimol/B3: 3.3421
Sterimol/B4: 8.09734	Sterimol/L: 14.9489

Surface and Volume Properties
Accessible surface: 493.047	Positive charged surface: 237.052	Negative charged surface: 247.309	Volume: 255.625
Hydrophobic surface: 323.363	Hydrophilic surface: 169.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.