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NCID-ZINC02562335

 MMsINC code: MMs02380303
Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)C1N(N)CCC1
InChI:   InChI=1/C5H10N2O2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3,6H2,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.11437  SlogP: -0.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191654  Sterimol/B1: 2.26179  Sterimol/B2: 2.90979  Sterimol/B3: 3.22538
  Sterimol/B4: 5.51938  Sterimol/L: 9.04584 
 
 Surface and Volume Properties
  Accessible surface: 305.008  Positive charged surface: 221.893  Negative charged surface: 83.1153  Volume: 121
  Hydrophobic surface: 152.719  Hydrophilic surface: 152.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02380304
NCID-ZINC02562335