MMsINC Database Search


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MMsINC code: MMs03404551

Type: Neutral
Formula: C₄H₈N₂O₂-2

SMILES:

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

InChI:

InChI=1/C4H8N2O2/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/q-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2408 kcal/mol

Physical Properties
Molecular Weight: 116.12 g/mol	logS: 0.78035	SlogP: -0.6045	Reactive groups: 0

Topological Properties
Globularity: 0.124235	Sterimol/B1: 2.48964	Sterimol/B2: 2.65564	Sterimol/B3: 3.38983
Sterimol/B4: 4.19916	Sterimol/L: 9.80501

Surface and Volume Properties
Accessible surface: 288.706	Positive charged surface: 172.289	Negative charged surface: 116.417	Volume: 107.5
Hydrophobic surface: 91.4354	Hydrophilic surface: 197.2706

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.