MMsINC Database Search


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MMsINC code: MMs03781578

Type: Ionized
Formula: C₁₀H₁₈N₃O₄+

SMILES:

O=C1NC(=O)N(C=C1C)C(OC(C[NH3+])CO)C

InChI:

InChI=1/C10H17N3O4/c1-6-4-13(10(16)12-9(6)15)7(2)17-8(3-11)5-14/h4,7-8,14H,3,5,11H2,1-2H3,(H,12,15,16)/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.57203 kcal/mol

Physical Properties
Molecular Weight: 244.271 g/mol	logS: -0.13902	SlogP: -1.5926	Reactive groups: 0

Topological Properties
Globularity: 0.184597	Sterimol/B1: 3.17421	Sterimol/B2: 3.83272	Sterimol/B3: 3.89464
Sterimol/B4: 4.72018	Sterimol/L: 12.7524

Surface and Volume Properties
Accessible surface: 448.331	Positive charged surface: 329.036	Negative charged surface: 119.295	Volume: 227.125
Hydrophobic surface: 240.067	Hydrophilic surface: 208.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03781577
PUBCHEM-ZINC06523456