MMsINC Database Search


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MMsINC code: MMs03781582

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)=-11.3533 kcal/mol

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

Topological Properties
Globularity: 0.135074	Sterimol/B1: 3.17788	Sterimol/B2: 3.24944	Sterimol/B3: 4.53609
Sterimol/B4: 5.09959	Sterimol/L: 12.6524

Surface and Volume Properties
Accessible surface: 448.695	Positive charged surface: 328.561	Negative charged surface: 120.134	Volume: 227.25
Hydrophobic surface: 240.01	Hydrophilic surface: 208.685

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:

MMs03781581
PUBCHEM-ZINC06523459