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NCID-ZINC04098577

MMsINC code: MMs02382730

Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)C1(N)CCNC1
InChI:   InChI=1/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.60471  SlogP: -1.2382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336358  Sterimol/B1: 2.16184  Sterimol/B2: 3.31022  Sterimol/B3: 3.54096
  Sterimol/B4: 4.63519  Sterimol/L: 9.14494 
 
 Surface and Volume Properties
  Accessible surface: 294.143  Positive charged surface: 224.672  Negative charged surface: 69.4713  Volume: 119.25
  Hydrophobic surface: 130.902  Hydrophilic surface: 163.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.