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NANOSIN-ZINC00238081

 MMsINC code: MMs02191100
Type: Neutral
Formula: C8H13N5O
SMILES:   O1CCN(CC1)c1ncnc(N)c1N
InChI:   InChI=1/C8H13N5O/c9-6-7(10)11-5-12-8(6)13-1-3-14-4-2-13/h5H,1-4,9H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=104.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.226 g/mol  logS: -0.57091  SlogP: -0.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167778  Sterimol/B1: 2.55492  Sterimol/B2: 3.48071  Sterimol/B3: 3.66834
  Sterimol/B4: 5.99833  Sterimol/L: 11.5717 
 
 Surface and Volume Properties
  Accessible surface: 384.842  Positive charged surface: 331.556  Negative charged surface: 53.2859  Volume: 180.375
  Hydrophobic surface: 192.718  Hydrophilic surface: 192.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.