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NCID-ZINC05707007

 MMsINC code: MMs02487843
Type: Neutral
Formula: C4H7N3O2
SMILES:   O=C1NC(=O)NCC1N
InChI:   InChI=1/C4H7N3O2/c5-2-1-6-4(9)7-3(2)8/h2H,1,5H2,(H2,6,7,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.119 g/mol  logS: 0.16816  SlogP: -1.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297723  Sterimol/B1: 2.30832  Sterimol/B2: 2.55393  Sterimol/B3: 3.70218
  Sterimol/B4: 5.28667  Sterimol/L: 8.10685 
 
 Surface and Volume Properties
  Accessible surface: 280.622  Positive charged surface: 193.274  Negative charged surface: 87.3471  Volume: 106.375
  Hydrophobic surface: 65.8189  Hydrophilic surface: 214.8031
 
 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.