MMsINC Database Search


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MMsINC code: MMs02278547

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

Oc1c2c(cc(nc2)C(=O)N)ccc1O

InChI:

InChI=1/C10H8N2O3/c11-10(15)7-3-5-1-2-8(13)9(14)6(5)4-12-7/h1-4,13-14H,(H2,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0663 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -1.68576	SlogP: 0.7449	Reactive groups: 0

Topological Properties
Globularity: 0.00577899	Sterimol/B1: 2.14546	Sterimol/B2: 2.25682	Sterimol/B3: 2.53099
Sterimol/B4: 5.84868	Sterimol/L: 12.6762

Surface and Volume Properties
Accessible surface: 377.933	Positive charged surface: 234.034	Negative charged surface: 132.828	Volume: 177
Hydrophobic surface: 165.643	Hydrophilic surface: 212.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.