MMsINC Database Search


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MMsINC code: MMs02582886

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC)C(O)=O

InChI:

InChI=1/C12H12N2O3/c1-2-10(12(16)17)14-7-13-9-6-4-3-5-8(9)11(14)15/h3-7,10H,2H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4833 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.50656	SlogP: 1.6654	Reactive groups: 0

Topological Properties
Globularity: 0.156618	Sterimol/B1: 2.14436	Sterimol/B2: 2.3457	Sterimol/B3: 4.5299
Sterimol/B4: 6.02144	Sterimol/L: 12.545

Surface and Volume Properties
Accessible surface: 419.549	Positive charged surface: 245.273	Negative charged surface: 174.276	Volume: 212.25
Hydrophobic surface: 261.601	Hydrophilic surface: 157.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02582887
OTAVA-ZINC04137215