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NCID-ZINC05707008

 MMsINC code: MMs02487844
Type: Neutral
Formula: C5H9N3O2
SMILES:   O=C1NC(=O)NCC1NC
InChI:   InChI=1/C5H9N3O2/c1-6-3-2-7-5(10)8-4(3)9/h3,6H,2H2,1H3,(H2,7,8,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.20062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.146 g/mol  logS: 0.09258  SlogP: -1.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235068  Sterimol/B1: 2.47419  Sterimol/B2: 3.57588  Sterimol/B3: 3.60707
  Sterimol/B4: 3.82019  Sterimol/L: 9.32445 
 
 Surface and Volume Properties
  Accessible surface: 303.22  Positive charged surface: 226.794  Negative charged surface: 76.426  Volume: 127.625
  Hydrophobic surface: 139.52  Hydrophilic surface: 163.7
 
 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.