MMsINC Database Search


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MMsINC code: MMs02424258

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O1CC(CC1=O)C(=O)N1Cc2c(nc3c(c2)cccc3)C1

InChI:

InChI=1/C16H14N2O3/c19-15-6-12(9-21-15)16(20)18-7-11-5-10-3-1-2-4-13(10)17-14(11)8-18/h1-5,12H,6-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7509 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -2.48429	SlogP: 2.1729	Reactive groups: 0

Topological Properties
Globularity: 0.0289089	Sterimol/B1: 2.83443	Sterimol/B2: 3.1232	Sterimol/B3: 3.9382
Sterimol/B4: 4.33575	Sterimol/L: 16.673

Surface and Volume Properties
Accessible surface: 496.046	Positive charged surface: 293.211	Negative charged surface: 197.3	Volume: 258
Hydrophobic surface: 361.588	Hydrophilic surface: 134.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.