MMsINC Database Search


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MMsINC code: MMs03404646

Type: Neutral
Formula: C₄H₇N₂O₃-

SMILES:

OC(=O)C([NH-])CC(=O)N

InChI:

InChI=1/C4H7N2O3/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H2,6,7)(H,8,9)/q-1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9619 kcal/mol

Physical Properties
Molecular Weight: 131.111 g/mol	logS: 0.53739	SlogP: -1.4021	Reactive groups: 0

Topological Properties
Globularity: 0.123763	Sterimol/B1: 2.56276	Sterimol/B2: 2.61644	Sterimol/B3: 3.22681
Sterimol/B4: 4.29349	Sterimol/L: 9.75944

Surface and Volume Properties
Accessible surface: 294.723	Positive charged surface: 179.69	Negative charged surface: 115.033	Volume: 112.25
Hydrophobic surface: 50.9383	Hydrophilic surface: 243.7847

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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

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Ions/Tautomers related molecules: no related molecules available.