MMsINC Database Search


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MMsINC code: MMs02447089

Type: Ionized
Formula: C₉H₁₄N₃O₄+

SMILES:

O1C(C[NH3+])C(O)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H13N3O4/c10-4-6-5(13)3-8(16-6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/p+1/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.99678 kcal/mol

Physical Properties
Molecular Weight: 228.228 g/mol	logS: -0.14547	SlogP: -2.2303	Reactive groups: 0

Topological Properties
Globularity: 0.143772	Sterimol/B1: 2.39674	Sterimol/B2: 2.43972	Sterimol/B3: 4.13694
Sterimol/B4: 5.87021	Sterimol/L: 11.8173

Surface and Volume Properties
Accessible surface: 413.444	Positive charged surface: 291.675	Negative charged surface: 121.769	Volume: 201.5
Hydrophobic surface: 160.149	Hydrophilic surface: 253.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02447088
NCID-ZINC05188361