MMsINC Database Search


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MMsINC code: MMs03252101

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

OC(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C=O

InChI:

InChI=1/C13H12N2O3/c16-7-15-6-11-9(5-12(15)13(17)18)8-3-1-2-4-10(8)14-11/h1-4,7,12,14H,5-6H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9369 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -1.94383	SlogP: 1.40197	Reactive groups: 0

Topological Properties
Globularity: 0.0501341	Sterimol/B1: 2.51693	Sterimol/B2: 2.73153	Sterimol/B3: 3.29507
Sterimol/B4: 5.73369	Sterimol/L: 13.1912

Surface and Volume Properties
Accessible surface: 436.306	Positive charged surface: 265.16	Negative charged surface: 165.367	Volume: 220.25
Hydrophobic surface: 259.195	Hydrophilic surface: 177.111

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03252102
PUBCHEM-ZINC05379592