MMsINC Database Search


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MMsINC code: MMs03089146

Type: Neutral
Formula: C₁₀H₁₁N₃O₆

SMILES:

O(C(=O)Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1)CC

InChI:

InChI=1/C10H11N3O6/c1-2-19-9(14)5-6-3-7(12(15)16)10(11)8(4-6)13(17)18/h3-4H,2,5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0738 kcal/mol

Physical Properties
Molecular Weight: 269.213 g/mol	logS: -3.45663	SlogP: 1.19077	Reactive groups: 1

Topological Properties
Globularity: 0.0595211	Sterimol/B1: 2.551	Sterimol/B2: 3.73844	Sterimol/B3: 5.34423
Sterimol/B4: 5.3492	Sterimol/L: 14.0184

Surface and Volume Properties
Accessible surface: 463.911	Positive charged surface: 247.002	Negative charged surface: 216.909	Volume: 219.125
Hydrophobic surface: 216.842	Hydrophilic surface: 247.069

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.