MMsINC Database Search


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MMsINC code: MMs01086330

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CC)CC

InChI:

InChI=1/C11H14N4O5/c1-3-13(4-2)10-8(11(12)16)5-7(14(17)18)6-9(10)15(19)20/h5-6H,3-4H2,1-2H3,(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.722 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -3.79929	SlogP: 1.4481	Reactive groups: 0

Topological Properties
Globularity: 0.228877	Sterimol/B1: 2.3659	Sterimol/B2: 4.94148	Sterimol/B3: 5.97548
Sterimol/B4: 6.18454	Sterimol/L: 12.1077

Surface and Volume Properties
Accessible surface: 450.399	Positive charged surface: 223.907	Negative charged surface: 226.492	Volume: 236.25
Hydrophobic surface: 181.86	Hydrophilic surface: 268.539

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.