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NCID-ZINC01737844

 MMsINC code: MMs02358603
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC(=O)C(NC(=O)CN)=C
InChI:   InChI=1/C5H8N2O3/c1-3(5(9)10)7-4(8)2-6/h1-2,6H2,(H,7,8)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: -0.01209  SlogP: -1.3404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562122  Sterimol/B1: 2.2955  Sterimol/B2: 2.45582  Sterimol/B3: 3.08994
  Sterimol/B4: 4.99374  Sterimol/L: 10.5522 
 
 Surface and Volume Properties
  Accessible surface: 324.309  Positive charged surface: 212.727  Negative charged surface: 111.582  Volume: 127.875
  Hydrophobic surface: 87.6206  Hydrophilic surface: 236.6884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.