MMsINC Database Search


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MMsINC code: MMs00756999

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\Cc1ccccc1

InChI:

InChI=1/C15H14N2O2/c18-14-9-5-4-8-13(14)15(19)17-16-11-10-12-6-2-1-3-7-12/h1-9,11,18H,10H2,(H,17,19)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.48 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.23767	SlogP: 2.35047	Reactive groups: 0

Topological Properties
Globularity: 0.0612831	Sterimol/B1: 2.867	Sterimol/B2: 3.82877	Sterimol/B3: 4.63735
Sterimol/B4: 5.10405	Sterimol/L: 16.0179

Surface and Volume Properties
Accessible surface: 514.474	Positive charged surface: 301.144	Negative charged surface: 213.33	Volume: 251.75
Hydrophobic surface: 402.817	Hydrophilic surface: 111.657

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.