MMsINC Database Search


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MMsINC code: MMs03412044

Type: Ionized
Formula: C₁₃H₁₇N₄O₆+

SMILES:

O1C(C[NH+]2CCOCC2)C(NC1=O)\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N4O6/c18-13-15-12(10(23-13)8-16-3-5-21-6-4-16)14-7-9-1-2-11(22-9)17(19)20/h1-2,7,10,12H,3-6,8H2,(H,15,18)/p+1/b14-7+/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8121 kcal/mol

Physical Properties
Molecular Weight: 325.301 g/mol	logS: -2.78276	SlogP: -1.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0963133	Sterimol/B1: 2.58788	Sterimol/B2: 4.27122	Sterimol/B3: 5.50253
Sterimol/B4: 5.63394	Sterimol/L: 15.1789

Surface and Volume Properties
Accessible surface: 563.485	Positive charged surface: 368.215	Negative charged surface: 195.27	Volume: 280.375
Hydrophobic surface: 312.713	Hydrophilic surface: 250.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs03412043
PUBCHEM-ZINC05843340