MMsINC Database Search


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MMsINC code: MMs03239511

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

Oc1nc(nc2c1cccc2)C(O)C

InChI:

InChI=1/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7218 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.01378	SlogP: 1.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0632002	Sterimol/B1: 2.1783	Sterimol/B2: 3.88077	Sterimol/B3: 4.04689
Sterimol/B4: 5.06069	Sterimol/L: 12.0879

Surface and Volume Properties
Accessible surface: 384.086	Positive charged surface: 239.294	Negative charged surface: 140.217	Volume: 177.75
Hydrophobic surface: 225.775	Hydrophilic surface: 158.311

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: no related molecules available.