MMsINC Database Search


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MMsINC code: MMs00729149

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(c1ccccc1)C=1[N+]([O-])=C(C(N=1)(C)C)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-18(2)16(14-11-7-4-8-12-14)20(22)17(19-18)15(21)13-9-5-3-6-10-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.007 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.50244	SlogP: 3.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0359127	Sterimol/B1: 2.38055	Sterimol/B2: 2.424	Sterimol/B3: 4.87111
Sterimol/B4: 6.31568	Sterimol/L: 16.4186

Surface and Volume Properties
Accessible surface: 520.942	Positive charged surface: 272.836	Negative charged surface: 248.106	Volume: 286.5
Hydrophobic surface: 420.005	Hydrophilic surface: 100.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.