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ENAMINE-ZINC01696276

 MMsINC code: MMs01243438
Type: Neutral
Formula: C7H10N2O2
SMILES:   O=C1NC(=O)N(C=C1)CCC
InChI:   InChI=1/C7H10N2O2/c1-2-4-9-5-3-6(10)8-7(9)11/h3,5H,2,4H2,1H3,(H,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.83604  SlogP: 0.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076886  Sterimol/B1: 2.42375  Sterimol/B2: 3.01217  Sterimol/B3: 3.59971
  Sterimol/B4: 3.96717  Sterimol/L: 11.3918 
 
 Surface and Volume Properties
  Accessible surface: 337.754  Positive charged surface: 208.592  Negative charged surface: 129.161  Volume: 143.25
  Hydrophobic surface: 193.164  Hydrophilic surface: 144.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.