MMsINC Database Search


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MMsINC code: MMs00098113

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C)=C(N)C1=O

InChI:

InChI=1/C16H14N2O2/c1-10-6-2-4-8-12(10)18-15-11-7-3-5-9-13(11)20-16(19)14(15)17/h2-9,18H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.92 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.34473	SlogP: 2.65342	Reactive groups: 0

Topological Properties
Globularity: 0.182164	Sterimol/B1: 2.17072	Sterimol/B2: 4.70594	Sterimol/B3: 5.64415
Sterimol/B4: 5.67922	Sterimol/L: 12.4376

Surface and Volume Properties
Accessible surface: 469.748	Positive charged surface: 274.388	Negative charged surface: 195.36	Volume: 254.5
Hydrophobic surface: 352.255	Hydrophilic surface: 117.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.