MMsINC Database Search


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MMsINC code: MMs00400767

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)\C=N\O

InChI:

InChI=1/C11H10N2O3/c1-16-9-3-2-7-4-8(6-12-15)11(14)13-10(7)5-9/h2-6,15H,1H3,(H,13,14)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8053 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.12293	SlogP: 1.4907	Reactive groups: 0

Topological Properties
Globularity: 0.00510637	Sterimol/B1: 2.37432	Sterimol/B2: 2.37481	Sterimol/B3: 3.95109
Sterimol/B4: 3.99045	Sterimol/L: 15.4223

Surface and Volume Properties
Accessible surface: 420.916	Positive charged surface: 282.555	Negative charged surface: 138.361	Volume: 195.25
Hydrophobic surface: 252.887	Hydrophilic surface: 168.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.