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PUBCHEM-ZINC02510590

 MMsINC code: MMs02890976
Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)C1NCC(N)C1
InChI:   InChI=1/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.60471  SlogP: -1.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178995  Sterimol/B1: 2.48218  Sterimol/B2: 2.49961  Sterimol/B3: 3.42724
  Sterimol/B4: 4.33123  Sterimol/L: 9.77648 
 
 Surface and Volume Properties
  Accessible surface: 300.412  Positive charged surface: 221.316  Negative charged surface: 79.0958  Volume: 121.875
  Hydrophobic surface: 120.929  Hydrophilic surface: 179.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02890977
PUBCHEM-ZINC02510590