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NCID-ZINC04809311

 MMsINC code: MMs02409325
Type: Neutral
Formula: C4H8N2O2
SMILES:   O=C1N(O)C(NC1)C
InChI:   InChI=1/C4H8N2O2/c1-3-5-2-4(7)6(3)8/h3,5,8H,2H2,1H3/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.30978  SlogP: -0.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157092  Sterimol/B1: 2.54842  Sterimol/B2: 3.23819  Sterimol/B3: 3.28222
  Sterimol/B4: 4.52571  Sterimol/L: 8.06374 
 
 Surface and Volume Properties
  Accessible surface: 279.369  Positive charged surface: 195.515  Negative charged surface: 83.8536  Volume: 106.125
  Hydrophobic surface: 130.471  Hydrophilic surface: 148.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.