MMsINC Database Search


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MMsINC code: MMs01883772

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

o1nc(nc1\C=C\c1ccccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11N3O3/c20-19(21)14-9-7-13(8-10-14)16-17-15(22-18-16)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0872 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -6.22124	SlogP: 3.8152	Reactive groups: 0

Topological Properties
Globularity: 2.4687e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10458	Sterimol/B3: 3.43593
Sterimol/B4: 4.51615	Sterimol/L: 19.2389

Surface and Volume Properties
Accessible surface: 538.995	Positive charged surface: 224.172	Negative charged surface: 314.823	Volume: 265.25
Hydrophobic surface: 400.476	Hydrophilic surface: 138.519

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.