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MAYBRIDGE-ZINC00116895

 MMsINC code: MMs02134444
Type: Neutral
Formula: C10H13N5
SMILES:   n1cnc2n(ncc2c1N1CCCC1)C
InChI:   InChI=1/C10H13N5/c1-14-9-8(6-13-14)10(12-7-11-9)15-4-2-3-5-15/h6-7H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=85.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -2.02002  SlogP: 1.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545437  Sterimol/B1: 2.62412  Sterimol/B2: 3.38677  Sterimol/B3: 3.56278
  Sterimol/B4: 5.24428  Sterimol/L: 12.6371 
 
 Surface and Volume Properties
  Accessible surface: 402.604  Positive charged surface: 339.298  Negative charged surface: 59.6876  Volume: 197.75
  Hydrophobic surface: 310.856  Hydrophilic surface: 91.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.