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NCID-ZINC01584495

 MMsINC code: MMs02241149
Type: Neutral
Formula: C5H10ClN3O2
SMILES:   ClC(CCNC(N)=N)C(O)=O
InChI:   InChI=1/C5H10ClN3O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2H2,(H,10,11)(H4,7,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-31.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.607 g/mol  logS: -0.87397  SlogP: -0.02853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526674  Sterimol/B1: 2.63313  Sterimol/B2: 2.89394  Sterimol/B3: 3.55486
  Sterimol/B4: 4.04751  Sterimol/L: 12.1801 
 
 Surface and Volume Properties
  Accessible surface: 365.989  Positive charged surface: 211.34  Negative charged surface: 154.649  Volume: 152.125
  Hydrophobic surface: 63.8193  Hydrophilic surface: 302.1697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.