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PUBCHEM-ZINC06411658

 MMsINC code: MMs03714852
Type: Neutral
Formula: C5H11N3O2
SMILES:   OC(=O)C(N=C(N)N)CC
InChI:   InChI=1/C5H11N3O2/c1-2-3(4(9)10)8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: -0.4359  SlogP: -0.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228721  Sterimol/B1: 2.35912  Sterimol/B2: 2.95414  Sterimol/B3: 3.2825
  Sterimol/B4: 6.25624  Sterimol/L: 9.43702 
 
 Surface and Volume Properties
  Accessible surface: 333.871  Positive charged surface: 233.423  Negative charged surface: 100.448  Volume: 135
  Hydrophobic surface: 93.446  Hydrophilic surface: 240.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.