MMsINC Database Search


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MMsINC code: MMs02424266

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1CC2C(CC3N(Cc4c3nc3c(c4)cccc3)C2=O)C1=O

InChI:

InChI=1/C17H14N2O3/c20-16-12-8-22-17(21)11(12)6-14-15-10(7-19(14)16)5-9-3-1-2-4-13(9)18-15/h1-5,11-12,14H,6-8H2/t11-,12+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2131 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -2.70946	SlogP: 2.1729	Reactive groups: 0

Topological Properties
Globularity: 0.03748	Sterimol/B1: 2.75363	Sterimol/B2: 3.39457	Sterimol/B3: 4.48213
Sterimol/B4: 4.65798	Sterimol/L: 15.1243

Surface and Volume Properties
Accessible surface: 492.886	Positive charged surface: 299.157	Negative charged surface: 188.194	Volume: 263.25
Hydrophobic surface: 364.697	Hydrophilic surface: 128.189

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

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.