MMsINC Database Search


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MMsINC code: MMs02409696

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1cc(-c2ccccc2)c(N)cc1

InChI:

InChI=1/C12H10N2O2/c13-12-7-6-10(14(15)16)8-11(12)9-4-2-1-3-5-9/h1-8H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6336 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -4.32237	SlogP: 2.844	Reactive groups: 0

Topological Properties
Globularity: 0.0613181	Sterimol/B1: 2.82846	Sterimol/B2: 2.8958	Sterimol/B3: 4.1365
Sterimol/B4: 5.25013	Sterimol/L: 12.9497

Surface and Volume Properties
Accessible surface: 408.779	Positive charged surface: 191.294	Negative charged surface: 213.512	Volume: 198.75
Hydrophobic surface: 282.896	Hydrophilic surface: 125.883

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.