MMsINC Database Search


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MMsINC code: MMs00045408

Type: Neutral
Formula: C₇H₄N₂O₄

SMILES:

Oc1c(C#N)c(O)ccc1[N+](=O)[O-]

InChI:

InChI=1/C7H4N2O4/c8-3-4-6(10)2-1-5(7(4)11)9(12)13/h1-2,10-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1977 kcal/mol

Physical Properties
Molecular Weight: 180.119 g/mol	logS: -1.80214	SlogP: 0.877684	Reactive groups: 0

Topological Properties
Globularity: 0.0184295	Sterimol/B1: 2.097	Sterimol/B2: 2.25784	Sterimol/B3: 2.74064
Sterimol/B4: 6.05085	Sterimol/L: 9.89553

Surface and Volume Properties
Accessible surface: 336.054	Positive charged surface: 148.382	Negative charged surface: 187.673	Volume: 141.5
Hydrophobic surface: 103.306	Hydrophilic surface: 232.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.