MMsINC Database Search


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MMsINC code: MMs02390183

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)=-6.21272 kcal/mol

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

Topological Properties
Globularity: 0.10527	Sterimol/B1: 2.19677	Sterimol/B2: 2.81344	Sterimol/B3: 3.60876
Sterimol/B4: 6.54846	Sterimol/L: 12.6168

Surface and Volume Properties
Accessible surface: 447.529	Positive charged surface: 329.361	Negative charged surface: 118.168	Volume: 216.875
Hydrophobic surface: 212.527	Hydrophilic surface: 235.002

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:

MMs02390182
NCID-ZINC04533915