MMsINC Database Search


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MMsINC code: MMs03808978

Type: Neutral
Formula: C₁₀H₉N₂O₂-

SMILES:

OC(=O)C([NH-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9N2O2/c11-9(10(13)14)7-5-12-8-4-2-1-3-6(7)8/h1-5,9,11-12H,(H,13,14)/q-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8372 kcal/mol

Physical Properties
Molecular Weight: 189.194 g/mol	logS: -1.35993	SlogP: 1.672	Reactive groups: 0

Topological Properties
Globularity: 0.0875124	Sterimol/B1: 2.47079	Sterimol/B2: 2.89546	Sterimol/B3: 3.22242
Sterimol/B4: 5.84883	Sterimol/L: 11.0109

Surface and Volume Properties
Accessible surface: 371.39	Positive charged surface: 193.238	Negative charged surface: 173.432	Volume: 174.625
Hydrophobic surface: 194.422	Hydrophilic surface: 176.968

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 1	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.