MMsINC Database Search


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MMsINC code: MMs02389045

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C(NO)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO2/c16-14(15-17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0928 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.14432	SlogP: 2.3239	Reactive groups: 0

Topological Properties
Globularity: 0.291499	Sterimol/B1: 3.54602	Sterimol/B2: 3.6264	Sterimol/B3: 4.20755
Sterimol/B4: 6.39953	Sterimol/L: 11.5271

Surface and Volume Properties
Accessible surface: 443.657	Positive charged surface: 244.049	Negative charged surface: 199.607	Volume: 223
Hydrophobic surface: 335.975	Hydrophilic surface: 107.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.