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ASINEX-ZINC02036147

 MMsINC code: MMs00261059
Type: Neutral
Formula: C7H13N3O2
SMILES:   OC(=O)C(NC=1NCCN=1)CC
InChI:   InChI=1/C7H13N3O2/c1-2-5(6(11)12)10-7-8-3-4-9-7/h5H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=2.57879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.2 g/mol  logS: -0.37276  SlogP: -0.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133296  Sterimol/B1: 2.01844  Sterimol/B2: 2.90196  Sterimol/B3: 3.51415
  Sterimol/B4: 6.5961  Sterimol/L: 10.4358 
 
 Surface and Volume Properties
  Accessible surface: 376.661  Positive charged surface: 293.32  Negative charged surface: 83.341  Volume: 164.625
  Hydrophobic surface: 198.936  Hydrophilic surface: 177.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00261060
ASINEX-ZINC02036147