MMsINC Database Search


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MMsINC code: MMs00411563

Type: Neutral
Formula: C₁₀H₁₁N₃O₅

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C

InChI:

InChI=1/C10H11N3O5/c1-6(2)10(14)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6H,1-2H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9443 kcal/mol

Physical Properties
Molecular Weight: 253.214 g/mol	logS: -3.57833	SlogP: 2.0975	Reactive groups: 0

Topological Properties
Globularity: 0.0543944	Sterimol/B1: 2.51622	Sterimol/B2: 3.01748	Sterimol/B3: 4.03513
Sterimol/B4: 6.22405	Sterimol/L: 13.9229

Surface and Volume Properties
Accessible surface: 435.886	Positive charged surface: 192.287	Negative charged surface: 243.599	Volume: 209.625
Hydrophobic surface: 222.219	Hydrophilic surface: 213.667

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.