MMsINC Database Search


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MMsINC code: MMs02893345

Type: Neutral
Formula: C₅H₁₃N₃O₂

SMILES:

OC(=O)C(NN)CCCN

InChI:

InChI=1/C5H13N3O2/c6-3-1-2-4(8-7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7205 kcal/mol

Physical Properties
Molecular Weight: 147.178 g/mol	logS: 0.64743	SlogP: -1.3582	Reactive groups: 0

Topological Properties
Globularity: 0.123768	Sterimol/B1: 2.64282	Sterimol/B2: 3.3177	Sterimol/B3: 3.53641
Sterimol/B4: 4.41961	Sterimol/L: 10.8231

Surface and Volume Properties
Accessible surface: 341.626	Positive charged surface: 257.332	Negative charged surface: 84.2933	Volume: 143.25
Hydrophobic surface: 105.762	Hydrophilic surface: 235.864

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.