MMsINC Database Search


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MMsINC code: MMs03380402

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])C1N=C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H12N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,11,15H,6H2,1H3,(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7857 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.6749	SlogP: 0.65147	Reactive groups: 0

Topological Properties
Globularity: 0.040873	Sterimol/B1: 2.07866	Sterimol/B2: 2.58388	Sterimol/B3: 3.23955
Sterimol/B4: 7.11878	Sterimol/L: 12.9577

Surface and Volume Properties
Accessible surface: 431.554	Positive charged surface: 231.173	Negative charged surface: 194.902	Volume: 213.125
Hydrophobic surface: 302.817	Hydrophilic surface: 128.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03380401
PUBCHEM-ZINC05767791