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MMsINC code: MMs02390181

Type: Ionized
Formula: C₁₀H₁₆N₃O₄+

SMILES:

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

InChI:

InChI=1/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/p+1/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.23231 kcal/mol

Physical Properties
Molecular Weight: 242.255 g/mol	logS: -0.16242	SlogP: -1.8402	Reactive groups: 0

Topological Properties
Globularity: 0.115324	Sterimol/B1: 2.44826	Sterimol/B2: 2.72896	Sterimol/B3: 3.50858
Sterimol/B4: 6.82342	Sterimol/L: 12.066

Surface and Volume Properties
Accessible surface: 443.925	Positive charged surface: 322.057	Negative charged surface: 121.868	Volume: 218.125
Hydrophobic surface: 203.426	Hydrophilic surface: 240.499

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:

MMs02390180
NCID-ZINC04533914