MMsINC Database Search


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MMsINC code: MMs00344812

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1ncc(cn1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8657 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -3.02989	SlogP: 1.9647	Reactive groups: 1

Topological Properties
Globularity: 0.00466095	Sterimol/B1: 2.37433	Sterimol/B2: 2.37606	Sterimol/B3: 3.28821
Sterimol/B4: 4.64796	Sterimol/L: 15.49

Surface and Volume Properties
Accessible surface: 427.005	Positive charged surface: 304.618	Negative charged surface: 116.978	Volume: 203.75
Hydrophobic surface: 333.155	Hydrophilic surface: 93.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.