MMsINC Database Search


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MMsINC code: MMs02009595

Type: Neutral
Formula: C₉H₉N₃O₆

SMILES:

OC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C9H9N3O6/c13-9(14)3-4-10-7-2-1-6(11(15)16)5-8(7)12(17)18/h1-2,5,10H,3-4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0508 kcal/mol

Physical Properties
Molecular Weight: 255.186 g/mol	logS: -2.63956	SlogP: 1.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0145412	Sterimol/B1: 2.42877	Sterimol/B2: 2.50575	Sterimol/B3: 2.5418
Sterimol/B4: 6.75002	Sterimol/L: 14.903

Surface and Volume Properties
Accessible surface: 436.912	Positive charged surface: 186.349	Negative charged surface: 250.563	Volume: 199.875
Hydrophobic surface: 170.472	Hydrophilic surface: 266.44

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02009596
IFLAB-ZINC04058739