MMsINC Database Search


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MMsINC code: MMs00494023

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C12H12N2O2/c15-14(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h5-7,13H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2665 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -3.55382	SlogP: 2.95484	Reactive groups: 0

Topological Properties
Globularity: 0.0340475	Sterimol/B1: 2.92691	Sterimol/B2: 2.97142	Sterimol/B3: 3.4226
Sterimol/B4: 5.3048	Sterimol/L: 13.2264

Surface and Volume Properties
Accessible surface: 409.765	Positive charged surface: 239.94	Negative charged surface: 164.013	Volume: 199.75
Hydrophobic surface: 297.503	Hydrophilic surface: 112.262

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.