MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02322494

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5809 kcal/mol

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

Topological Properties
Globularity: 0.0763098	Sterimol/B1: 2.68748	Sterimol/B2: 2.83395	Sterimol/B3: 3.08601
Sterimol/B4: 4.09564	Sterimol/L: 11.9501

Surface and Volume Properties
Accessible surface: 351.546	Positive charged surface: 235.225	Negative charged surface: 116.321	Volume: 143
Hydrophobic surface: 71.1468	Hydrophilic surface: 280.3992

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.