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NCID-ZINC01561259

 MMsINC code: MMs02223460
Type: Neutral
Formula: C5H8N2O3
SMILES:   O=C1N(CCO)C(=O)NC1
InChI:   InChI=1/C5H8N2O3/c8-2-1-7-4(9)3-6-5(7)10/h8H,1-3H2,(H,6,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.68555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: 0.16805  SlogP: -1.4695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180606  Sterimol/B1: 2.54803  Sterimol/B2: 3.51348  Sterimol/B3: 3.63733
  Sterimol/B4: 4.17636  Sterimol/L: 9.2508 
 
 Surface and Volume Properties
  Accessible surface: 304.949  Positive charged surface: 229.875  Negative charged surface: 75.0747  Volume: 125.125
  Hydrophobic surface: 132.438  Hydrophilic surface: 172.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.