MMsINC Database Search


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MMsINC code: MMs02197245

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C(=O)c1ccncc1)c1ccc(nc1)C

InChI:

InChI=1/C12H10N2O2/c1-9-2-3-11(8-14-9)16-12(15)10-4-6-13-7-5-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7754 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.29605	SlogP: 2.00422	Reactive groups: 0

Topological Properties
Globularity: 0.0484269	Sterimol/B1: 2.90096	Sterimol/B2: 3.38399	Sterimol/B3: 3.46359
Sterimol/B4: 3.6408	Sterimol/L: 14.3694

Surface and Volume Properties
Accessible surface: 434.29	Positive charged surface: 295.328	Negative charged surface: 138.963	Volume: 204.5
Hydrophobic surface: 374.377	Hydrophilic surface: 59.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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.