MMsINC Database Search


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MMsINC code: MMs00593809

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(C)c1ccc(-n2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C14H12N2O/c1-17-12-8-6-11(7-9-12)16-10-15-13-4-2-3-5-14(13)16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4049 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.57283	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0415223	Sterimol/B1: 2.57336	Sterimol/B2: 3.11513	Sterimol/B3: 3.35323
Sterimol/B4: 5.5978	Sterimol/L: 14.3866

Surface and Volume Properties
Accessible surface: 438.669	Positive charged surface: 279.407	Negative charged surface: 159.262	Volume: 223.25
Hydrophobic surface: 401.302	Hydrophilic surface: 37.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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.