MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00010399

Type: Neutral
Formula: C₇H₆N₂O₅

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5653 kcal/mol

Physical Properties
Molecular Weight: 198.134 g/mol	logS: -3.07731	SlogP: 1.51702	Reactive groups: 0

Topological Properties
Globularity: 0.0260816	Sterimol/B1: 2.04814	Sterimol/B2: 2.49963	Sterimol/B3: 5.34729
Sterimol/B4: 5.34817	Sterimol/L: 9.3776

Surface and Volume Properties
Accessible surface: 348.203	Positive charged surface: 136.102	Negative charged surface: 212.102	Volume: 152
Hydrophobic surface: 161.812	Hydrophilic surface: 186.391

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.