MMsINC Database Search


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MMsINC code: MMs00110071

Type: Neutral
Formula: C₁₁H₈N₂O₄

SMILES:

o1c(ccc1\C=N\O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H8N2O4/c14-12-7-8-5-6-11(17-8)9-3-1-2-4-10(9)13(15)16/h1-7,14H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3342 kcal/mol

Physical Properties
Molecular Weight: 232.195 g/mol	logS: -4.14319	SlogP: 2.6629	Reactive groups: 0

Topological Properties
Globularity: 0.0662984	Sterimol/B1: 2.097	Sterimol/B2: 3.26939	Sterimol/B3: 3.89542
Sterimol/B4: 5.6771	Sterimol/L: 13.4566

Surface and Volume Properties
Accessible surface: 427.064	Positive charged surface: 215.294	Negative charged surface: 211.771	Volume: 200.125
Hydrophobic surface: 259.065	Hydrophilic surface: 167.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.