MMsINC Database Search


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MMsINC code: MMs00846888

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=[N+]([O-])CC(c1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H16N2O2/c1-18-11-16(14-9-5-6-10-17(14)18)15(12-19(20)21)13-7-3-2-4-8-13/h2-11,15H,12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9884 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.00699	SlogP: 3.9461	Reactive groups: 1

Topological Properties
Globularity: 0.240373	Sterimol/B1: 2.25405	Sterimol/B2: 4.56468	Sterimol/B3: 4.77792
Sterimol/B4: 7.53204	Sterimol/L: 12.8828

Surface and Volume Properties
Accessible surface: 505.521	Positive charged surface: 282.055	Negative charged surface: 218.691	Volume: 273.375
Hydrophobic surface: 427.245	Hydrophilic surface: 78.276

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

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.