MMsINC Database Search


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MMsINC code: MMs03340397

Type: Neutral
Formula: C₁₁H₁₁N₂O₂+

SMILES:

Oc1c2nc(ccc2ccc1)\C=[N+](/O)\C

InChI:

InChI=1/C11H10N2O2/c1-13(15)7-9-6-5-8-3-2-4-10(14)11(8)12-9/h2-7,15H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4901 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.45534	SlogP: 1.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0161356	Sterimol/B1: 2.18368	Sterimol/B2: 2.52492	Sterimol/B3: 3.16562
Sterimol/B4: 5.92496	Sterimol/L: 12.6106

Surface and Volume Properties
Accessible surface: 386.885	Positive charged surface: 257.691	Negative charged surface: 124.536	Volume: 193.125
Hydrophobic surface: 264.056	Hydrophilic surface: 122.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.