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MMsINC code: MMs00483687

Type: Neutral
Formula: C₅H₁₁N₃O₂

SMILES:

O=C(NCC(=O)N)C(N)C

InChI:

InChI=1/C5H11N3O2/c1-3(6)5(10)8-2-4(7)9/h3H,2,6H2,1H3,(H2,7,9)(H,8,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2641 kcal/mol

Physical Properties
Molecular Weight: 145.162 g/mol	logS: -0.06024	SlogP: -2.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0548394	Sterimol/B1: 2.22028	Sterimol/B2: 2.51557	Sterimol/B3: 3.461
Sterimol/B4: 4.72449	Sterimol/L: 11.428

Surface and Volume Properties
Accessible surface: 333.803	Positive charged surface: 234.1	Negative charged surface: 99.7037	Volume: 136.25
Hydrophobic surface: 100.315	Hydrophilic surface: 233.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00483688
BACHEM-ZINC02556518