MMsINC Database Search


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

MMsINC code: MMs01327065

Type: Neutral
Formula: C₁₃H₁₀N₄O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)Nc1ncccn1

InChI:

InChI=1/C13H10N4O5/c18-11(16-13-14-5-2-6-15-13)8-22-12(19)9-3-1-4-10(7-9)17(20)21/h1-7H,8H2,(H,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5603 kcal/mol

Physical Properties
Molecular Weight: 302.246 g/mol	logS: -4.05787	SlogP: 1.1803	Reactive groups: 0

Topological Properties
Globularity: 0.00232394	Sterimol/B1: 2.37445	Sterimol/B2: 2.37567	Sterimol/B3: 2.56068
Sterimol/B4: 5.9886	Sterimol/L: 18.4838

Surface and Volume Properties
Accessible surface: 526.853	Positive charged surface: 297.243	Negative charged surface: 229.61	Volume: 255
Hydrophobic surface: 322.129	Hydrophilic surface: 204.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.