MMsINC Database Search


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MMsINC code: MMs00632484

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C15H14N2O2/c1-2-12-3-7-14(8-4-12)16-11-13-5-9-15(10-6-13)17(18)19/h3-11H,2H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6476 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -5.08899	SlogP: 3.90777	Reactive groups: 0

Topological Properties
Globularity: 0.0245736	Sterimol/B1: 2.38854	Sterimol/B2: 3.36494	Sterimol/B3: 3.7118
Sterimol/B4: 4.01913	Sterimol/L: 17.8826

Surface and Volume Properties
Accessible surface: 509.778	Positive charged surface: 265.431	Negative charged surface: 244.347	Volume: 248
Hydrophobic surface: 387.553	Hydrophilic surface: 122.225

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.