MMsINC Database Search


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MMsINC code: MMs00094174

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)C(OC)=O)cc(N)cc2

InChI:

InChI=1/C15H12N2O3/c1-19-15(18)10-4-2-9(3-5-10)14-17-12-8-11(16)6-7-13(12)20-14/h2-8H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8703 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -4.80316	SlogP: 2.8636	Reactive groups: 0

Topological Properties
Globularity: 0.00235133	Sterimol/B1: 2.37485	Sterimol/B2: 2.37554	Sterimol/B3: 3.01818
Sterimol/B4: 4.90016	Sterimol/L: 17.6374

Surface and Volume Properties
Accessible surface: 504.827	Positive charged surface: 328.407	Negative charged surface: 176.419	Volume: 247.75
Hydrophobic surface: 363.528	Hydrophilic surface: 141.299

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.