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NCID-ZINC01603599

 MMsINC code: MMs02256249
Type: Neutral
Formula: C4H6N2O3
SMILES:   O=C1NC(=O)NC1CO
InChI:   InChI=1/C4H6N2O3/c7-1-2-3(8)6-4(9)5-2/h2,7H,1H2,(H2,5,6,8,9)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.20503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: 0.06206  SlogP: -1.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132204  Sterimol/B1: 2.52319  Sterimol/B2: 3.42138  Sterimol/B3: 3.74024
  Sterimol/B4: 3.82736  Sterimol/L: 8.82824 
 
 Surface and Volume Properties
  Accessible surface: 279.125  Positive charged surface: 181.328  Negative charged surface: 97.7973  Volume: 104.875
  Hydrophobic surface: 63.5446  Hydrophilic surface: 215.5804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.