MMsINC Database Search


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MMsINC code: MMs00135140

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O=C1NC(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C14H9NO2/c16-13-9-5-3-7-1-2-8-4-6-10(14(17)15-13)12(9)11(7)8/h3-6H,1-2H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0708 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -4.7644	SlogP: 1.82194	Reactive groups: 0

Topological Properties
Globularity: 0.0209657	Sterimol/B1: 2.37941	Sterimol/B2: 2.38069	Sterimol/B3: 2.47568
Sterimol/B4: 7.20085	Sterimol/L: 10.6458

Surface and Volume Properties
Accessible surface: 389.441	Positive charged surface: 216.959	Negative charged surface: 161.41	Volume: 201.75
Hydrophobic surface: 272.795	Hydrophilic surface: 116.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.