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BACHEM-ZINC02556603

 MMsINC code: MMs00483719
Type: Neutral
Formula: C5H11N3O2
SMILES:   O=C(N)C(NC(=O)CN)C
InChI:   InChI=1/C5H11N3O2/c1-3(5(7)10)8-4(9)2-6/h3H,2,6H2,1H3,(H2,7,10)(H,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=34.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: -0.06024  SlogP: -2.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878685  Sterimol/B1: 2.24801  Sterimol/B2: 2.53975  Sterimol/B3: 3.34077
  Sterimol/B4: 5.12453  Sterimol/L: 11.3746 
 
 Surface and Volume Properties
  Accessible surface: 334.195  Positive charged surface: 239.327  Negative charged surface: 94.8678  Volume: 136
  Hydrophobic surface: 106.369  Hydrophilic surface: 227.826
 
 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


MMs00483720
BACHEM-ZINC02556603