MMsINC Database Search


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MMsINC code: MMs02409839

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1NC)-c1ccccc1

InChI:

InChI=1/C13H12N2O2/c1-14-12-8-7-11(9-13(12)15(16)17)10-5-3-2-4-6-10/h2-9,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1414 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -4.39795	SlogP: 3.3035	Reactive groups: 0

Topological Properties
Globularity: 0.00783652	Sterimol/B1: 2.42181	Sterimol/B2: 2.47474	Sterimol/B3: 2.61428
Sterimol/B4: 6.44234	Sterimol/L: 14.2991

Surface and Volume Properties
Accessible surface: 434.238	Positive charged surface: 222.765	Negative charged surface: 200.087	Volume: 217.625
Hydrophobic surface: 344.502	Hydrophilic surface: 89.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.