MMsINC Database Search


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MMsINC code: MMs02651533

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0914 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.54062	SlogP: 3.2385	Reactive groups: 0

Topological Properties
Globularity: 0.00383704	Sterimol/B1: 2.37452	Sterimol/B2: 2.37461	Sterimol/B3: 2.99319
Sterimol/B4: 5.63937	Sterimol/L: 15.0304

Surface and Volume Properties
Accessible surface: 449.515	Positive charged surface: 281.632	Negative charged surface: 167.883	Volume: 224.125
Hydrophobic surface: 405.547	Hydrophilic surface: 43.968

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.