MMsINC Database Search


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MMsINC code: MMs01890068

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(C(c1ccccc1)c1ccccc1)C=[N+]=[N-]

InChI:

InChI=1/C15H12N2O/c16-17-11-14(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4176 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.64774	SlogP: 2.6882	Reactive groups: 0

Topological Properties
Globularity: 0.315009	Sterimol/B1: 3.21668	Sterimol/B2: 3.53924	Sterimol/B3: 4.13254
Sterimol/B4: 7.92685	Sterimol/L: 11.6126

Surface and Volume Properties
Accessible surface: 461.881	Positive charged surface: 206.926	Negative charged surface: 254.956	Volume: 232
Hydrophobic surface: 374.163	Hydrophilic surface: 87.718

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.