MMsINC Database Search


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MMsINC code: MMs00551253

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C1NC(C([N+](=O)[O-])CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H16N2O3/c20-16-11-10-15(19(21)22)17(18-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17H,10-11H2,(H,18,20)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4081 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.95063	SlogP: 3.0455	Reactive groups: 1

Topological Properties
Globularity: 0.0540354	Sterimol/B1: 3.52247	Sterimol/B2: 3.78164	Sterimol/B3: 3.97156
Sterimol/B4: 4.97611	Sterimol/L: 16.0526

Surface and Volume Properties
Accessible surface: 513.166	Positive charged surface: 243.189	Negative charged surface: 258.906	Volume: 275.125
Hydrophobic surface: 381.321	Hydrophilic surface: 131.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.