MMsINC Database Search


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MMsINC code: MMs02848681

Type: Neutral
Formula: C₁₁H₁₆N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CNCCCC

InChI:

InChI=1/C11H16N4O4/c1-2-3-6-12-8-10(16)14-13-7-9-4-5-11(19-9)15(17)18/h4-5,7,12H,2-3,6,8H2,1H3,(H,14,16)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5829 kcal/mol

Physical Properties
Molecular Weight: 268.273 g/mol	logS: -3.43445	SlogP: 1.0276	Reactive groups: 0

Topological Properties
Globularity: 0.00918905	Sterimol/B1: 2.38183	Sterimol/B2: 2.41142	Sterimol/B3: 4.19181
Sterimol/B4: 4.77045	Sterimol/L: 19.7348

Surface and Volume Properties
Accessible surface: 547.834	Positive charged surface: 337.337	Negative charged surface: 210.497	Volume: 247.5
Hydrophobic surface: 302.039	Hydrophilic surface: 245.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.