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MMsINC code: MMs03378608

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)=-4.99735 kcal/mol

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

Topological Properties
Globularity: 0.137535	Sterimol/B1: 2.49577	Sterimol/B2: 3.99487	Sterimol/B3: 4.05669
Sterimol/B4: 4.34805	Sterimol/L: 12.6127

Surface and Volume Properties
Accessible surface: 435.192	Positive charged surface: 321.686	Negative charged surface: 113.506	Volume: 217.125
Hydrophobic surface: 213.557	Hydrophilic surface: 221.635

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:

MMs03378607
PUBCHEM-ZINC05765073