MMsINC Database Search


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MMsINC code: MMs02806112

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(c1ccc(cc1)CC(N)=N)c1ccccc1

InChI:

InChI=1/C14H14N2O/c15-14(16)10-11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H,10H2,(H3,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5484 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.68194	SlogP: 2.95734	Reactive groups: 1

Topological Properties
Globularity: 0.061507	Sterimol/B1: 3.09787	Sterimol/B2: 3.61215	Sterimol/B3: 3.63947
Sterimol/B4: 4.76324	Sterimol/L: 15.4182

Surface and Volume Properties
Accessible surface: 463.237	Positive charged surface: 286.049	Negative charged surface: 177.188	Volume: 230.125
Hydrophobic surface: 349.661	Hydrophilic surface: 113.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02806113
PUBCHEM-ZINC01442808