MMsINC Database Search


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MMsINC code: MMs00304365

Type: Ionized
Formula: C₁₃H₁₇N₄O₆+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9745 kcal/mol

Physical Properties
Molecular Weight: 325.301 g/mol	logS: -3.27645	SlogP: -0.8521	Reactive groups: 0

Topological Properties
Globularity: 0.0420711	Sterimol/B1: 2.50733	Sterimol/B2: 3.02405	Sterimol/B3: 3.86903
Sterimol/B4: 6.51562	Sterimol/L: 17.0158

Surface and Volume Properties
Accessible surface: 539.35	Positive charged surface: 317.111	Negative charged surface: 222.24	Volume: 279.75
Hydrophobic surface: 312.94	Hydrophilic surface: 226.41

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

Parent related molecule:

MMs00304364
ASINEX-ZINC04113241