MMsINC Database Search


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MMsINC code: MMs00605752

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

Oc1ccc(-n2cccc2\C=N\O)cc1

InChI:

InChI=1/C11H10N2O2/c14-11-5-3-9(4-6-11)13-7-1-2-10(13)8-12-15/h1-8,14-15H/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9642 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -1.15827	SlogP: 1.991	Reactive groups: 0

Topological Properties
Globularity: 0.0701109	Sterimol/B1: 2.38978	Sterimol/B2: 2.56861	Sterimol/B3: 3.32162
Sterimol/B4: 7.33214	Sterimol/L: 11.8227

Surface and Volume Properties
Accessible surface: 415.805	Positive charged surface: 226.325	Negative charged surface: 189.48	Volume: 195.375
Hydrophobic surface: 249.033	Hydrophilic surface: 166.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.