MMsINC Database Search


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MMsINC code: MMs00060413

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0497 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.45468	SlogP: 3.4083	Reactive groups: 0

Topological Properties
Globularity: 0.003535	Sterimol/B1: 2.37472	Sterimol/B2: 2.37537	Sterimol/B3: 3.89117
Sterimol/B4: 3.942	Sterimol/L: 15.905

Surface and Volume Properties
Accessible surface: 457.259	Positive charged surface: 264.155	Negative charged surface: 193.103	Volume: 223.25
Hydrophobic surface: 404.362	Hydrophilic surface: 52.897

Pharmacophoric Properties
Hydrogen bond donors: 2	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.