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CHEMSTAR-ZINC01509931

 MMsINC code: MMs01078775
Type: Neutral
Formula: C5H10N2O2
SMILES:   O=C(NCNC(=O)C)C
InChI:   InChI=1/C5H10N2O2/c1-4(8)6-3-7-5(2)9/h3H2,1-2H3,(H,6,8)(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.3441  SlogP: -0.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112857  Sterimol/B1: 2.45574  Sterimol/B2: 3.15409  Sterimol/B3: 3.35853
  Sterimol/B4: 4.13586  Sterimol/L: 10.9689 
 
 Surface and Volume Properties
  Accessible surface: 330.064  Positive charged surface: 221.902  Negative charged surface: 108.161  Volume: 126.875
  Hydrophobic surface: 202.018  Hydrophilic surface: 128.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.