MMsINC Database Search


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MMsINC code: MMs03221603

Type: Neutral
Formula: C₅H₁₁N₃O₃

SMILES:

OC(=O)C(N)CC[N+]([O-])=NC

InChI:

InChI=1/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/b8-7-/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8376 kcal/mol

Physical Properties
Molecular Weight: 161.161 g/mol	logS: 0.14778	SlogP: -0.6193	Reactive groups: 0

Topological Properties
Globularity: 0.0796618	Sterimol/B1: 2.96281	Sterimol/B2: 3.36831	Sterimol/B3: 3.37955
Sterimol/B4: 4.04331	Sterimol/L: 11.6199

Surface and Volume Properties
Accessible surface: 361.906	Positive charged surface: 247.932	Negative charged surface: 113.974	Volume: 147
Hydrophobic surface: 169.023	Hydrophilic surface: 192.883

Pharmacophoric Properties
Hydrogen bond donors: 3	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.