MMsINC Database Search


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MMsINC code: MMs03211030

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(NO)Cc1c-2c(Cc3c-2cccc3)ccc1

InChI:

InChI=1/C15H13NO2/c17-14(16-18)9-12-6-3-5-11-8-10-4-1-2-7-13(10)15(11)12/h1-7,18H,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2401 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.39912	SlogP: 2.30564	Reactive groups: 0

Topological Properties
Globularity: 0.088519	Sterimol/B1: 2.53661	Sterimol/B2: 2.81402	Sterimol/B3: 3.39441
Sterimol/B4: 8.8919	Sterimol/L: 11.7758

Surface and Volume Properties
Accessible surface: 447.13	Positive charged surface: 259.755	Negative charged surface: 180.397	Volume: 231.875
Hydrophobic surface: 331.689	Hydrophilic surface: 115.441

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.