MMsINC Database Search


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MMsINC code: MMs02320953

Type: Neutral
Formula: C₅H₁₁N₃O₃

SMILES:

OC(=O)C(N)CCC(=O)NN

InChI:

InChI=1/C5H11N3O3/c6-3(5(10)11)1-2-4(9)8-7/h3H,1-2,6-7H2,(H,8,9)(H,10,11)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2406 kcal/mol

Physical Properties
Molecular Weight: 161.161 g/mol	logS: 0.38008	SlogP: -1.8316	Reactive groups: 0

Topological Properties
Globularity: 0.0642513	Sterimol/B1: 2.57486	Sterimol/B2: 3.04286	Sterimol/B3: 3.09568
Sterimol/B4: 4.03215	Sterimol/L: 11.8399

Surface and Volume Properties
Accessible surface: 353.903	Positive charged surface: 243.31	Negative charged surface: 110.593	Volume: 143.5
Hydrophobic surface: 74.5498	Hydrophilic surface: 279.3532

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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.