MMsINC Database Search


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MMsINC code: MMs00253643

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C1NCCCC1N1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C13H12N2O3/c16-11-10(6-3-7-14-11)15-12(17)8-4-1-2-5-9(8)13(15)18/h1-2,4-5,10H,3,6-7H2,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0027 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.65968	SlogP: 0.5612	Reactive groups: 0

Topological Properties
Globularity: 0.086443	Sterimol/B1: 3.37489	Sterimol/B2: 4.08785	Sterimol/B3: 4.16084
Sterimol/B4: 4.32611	Sterimol/L: 13.6946

Surface and Volume Properties
Accessible surface: 434.653	Positive charged surface: 262.213	Negative charged surface: 172.44	Volume: 220.125
Hydrophobic surface: 306.206	Hydrophilic surface: 128.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.