MMsINC Database Search


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MMsINC code: MMs01748414

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=[N+]([O-])C(Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C12H14N2O2/c1-2-10(14(15)16)7-9-8-13-12-6-4-3-5-11(9)12/h3-6,8,10,13H,2,7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7721 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.9995	SlogP: 2.76567	Reactive groups: 1

Topological Properties
Globularity: 0.0871251	Sterimol/B1: 2.81178	Sterimol/B2: 3.98179	Sterimol/B3: 4.04651
Sterimol/B4: 5.05331	Sterimol/L: 13.036

Surface and Volume Properties
Accessible surface: 417.927	Positive charged surface: 241.12	Negative charged surface: 173.926	Volume: 211.25
Hydrophobic surface: 299.396	Hydrophilic surface: 118.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.