MMsINC Database Search


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MMsINC code: MMs03840203

Type: Ionized
Formula: C₇H₁₂N₃O₄-

SMILES:

O=C(NN)C(NC(=O)C)CCC(=O)[O-]

InChI:

InChI=1/C7H13N3O4/c1-4(11)9-5(7(14)10-8)2-3-6(12)13/h5H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2013 kcal/mol

Physical Properties
Molecular Weight: 202.19 g/mol	logS: -0.36894	SlogP: -2.9889	Reactive groups: 0

Topological Properties
Globularity: 0.184812	Sterimol/B1: 1.969	Sterimol/B2: 3.04514	Sterimol/B3: 3.55954
Sterimol/B4: 7.1313	Sterimol/L: 11.7503

Surface and Volume Properties
Accessible surface: 397.418	Positive charged surface: 225.436	Negative charged surface: 171.983	Volume: 178
Hydrophobic surface: 144.388	Hydrophilic surface: 253.03

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

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:

MMs03840202
PUBCHEM-ZINC06692573