MMsINC Database Search


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MMsINC code: MMs02660597

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=N\c1cc(ccc1)C

InChI:

InChI=1/C14H12N2O2/c1-11-3-2-4-13(9-11)15-10-12-5-7-14(8-6-12)16(17)18/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5141 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.57377	SlogP: 3.65382	Reactive groups: 0

Topological Properties
Globularity: 0.0253789	Sterimol/B1: 2.47688	Sterimol/B2: 2.56388	Sterimol/B3: 3.30316
Sterimol/B4: 5.74154	Sterimol/L: 16.129

Surface and Volume Properties
Accessible surface: 477.794	Positive charged surface: 236.982	Negative charged surface: 240.812	Volume: 231.5
Hydrophobic surface: 380.293	Hydrophilic surface: 97.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.