MMsINC Database Search


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MMsINC code: MMs02856432

Type: Neutral
Formula: C₁₀H₉N₃O₅

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1)\C=C\[N+](=O)[O-])C

InChI:

InChI=1/C10H9N3O5/c1-7(14)11-9-3-2-8(4-5-12(15)16)10(6-9)13(17)18/h2-6H,1H3,(H,11,14)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8872 kcal/mol

Physical Properties
Molecular Weight: 251.198 g/mol	logS: -3.3914	SlogP: 1.8006	Reactive groups: 1

Topological Properties
Globularity: 0.013534	Sterimol/B1: 2.5515	Sterimol/B2: 2.65366	Sterimol/B3: 3.97635
Sterimol/B4: 5.24117	Sterimol/L: 14.8658

Surface and Volume Properties
Accessible surface: 439.546	Positive charged surface: 184.285	Negative charged surface: 255.262	Volume: 207.375
Hydrophobic surface: 228.538	Hydrophilic surface: 211.008

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

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Ions/Tautomers related molecules: no related molecules available.