MMsINC Database Search


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

MMsINC code: MMs01305261

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CCNC(=O)c1cccnc1

InChI:

InChI=1/C15H13N3O5/c19-14(12-4-2-6-16-10-12)17-7-8-23-15(20)11-3-1-5-13(9-11)18(21)22/h1-6,9-10H,7-8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7621 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -3.23917	SlogP: 1.5766	Reactive groups: 0

Topological Properties
Globularity: 0.0522419	Sterimol/B1: 2.17023	Sterimol/B2: 3.07714	Sterimol/B3: 4.5696
Sterimol/B4: 6.73736	Sterimol/L: 17.3755

Surface and Volume Properties
Accessible surface: 562.396	Positive charged surface: 317.038	Negative charged surface: 245.358	Volume: 277.5
Hydrophobic surface: 387.722	Hydrophilic surface: 174.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.