MMsINC Database Search


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MMsINC code: MMs00601008

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(Nc1ccccc1CC)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-2-13-5-3-4-6-15(13)17-16(19)11-12-7-9-14(10-8-12)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5829 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.88226	SlogP: 3.33834	Reactive groups: 0

Topological Properties
Globularity: 0.0725836	Sterimol/B1: 2.52119	Sterimol/B2: 3.22421	Sterimol/B3: 4.26329
Sterimol/B4: 7.28866	Sterimol/L: 15.6122

Surface and Volume Properties
Accessible surface: 526.254	Positive charged surface: 279.068	Negative charged surface: 247.186	Volume: 271.875
Hydrophobic surface: 399.901	Hydrophilic surface: 126.353

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.