MMsINC Database Search


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MMsINC code: MMs02684875

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(N(Cc1ccccc1)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O3/c1-18(13-15-5-3-2-4-6-15)17(20)12-9-14-7-10-16(11-8-14)19(21)22/h2-12H,13H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4933 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.48897	SlogP: 3.533	Reactive groups: 0

Topological Properties
Globularity: 0.0721921	Sterimol/B1: 2.1622	Sterimol/B2: 3.36033	Sterimol/B3: 4.44996
Sterimol/B4: 6.61256	Sterimol/L: 17.0094

Surface and Volume Properties
Accessible surface: 546.461	Positive charged surface: 281.424	Negative charged surface: 265.037	Volume: 286.875
Hydrophobic surface: 430.3	Hydrophilic surface: 116.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.