MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03141188

Type: Neutral
Formula: C₁₃H₁₆N₄O₅

SMILES:

O=C(N1CCN(CC1C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C13H16N4O5/c1-9-8-14(5-6-15(9)10(2)18)12-4-3-11(16(19)20)7-13(12)17(21)22/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.016 kcal/mol

Physical Properties
Molecular Weight: 308.294 g/mol	logS: -3.44274	SlogP: 1.56	Reactive groups: 0

Topological Properties
Globularity: 0.163084	Sterimol/B1: 2.25568	Sterimol/B2: 3.83721	Sterimol/B3: 4.79599
Sterimol/B4: 5.73013	Sterimol/L: 15.2814

Surface and Volume Properties
Accessible surface: 488.856	Positive charged surface: 257.212	Negative charged surface: 231.644	Volume: 264
Hydrophobic surface: 291.38	Hydrophilic surface: 197.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.