MMsINC Database Search


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MMsINC code: MMs00862680

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

Oc1ccc(N2NC(=CC2=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6951 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.54389	SlogP: 1.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0100912	Sterimol/B1: 2.3699	Sterimol/B2: 2.37971	Sterimol/B3: 3.06564
Sterimol/B4: 5.14004	Sterimol/L: 13.073

Surface and Volume Properties
Accessible surface: 386.335	Positive charged surface: 216.406	Negative charged surface: 169.929	Volume: 178.125
Hydrophobic surface: 275.728	Hydrophilic surface: 110.607

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