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MAYBRIDGE-ZINC00159765

 MMsINC code: MMs02143874
Type: Neutral
Formula: C10H13N5
SMILES:   n1c(N)c(cnc1N1CCCCC1)C#N
InChI:   InChI=1/C10H13N5/c11-6-8-7-13-10(14-9(8)12)15-4-2-1-3-5-15/h7H,1-5H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=36.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -1.95411  SlogP: 0.920784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501535  Sterimol/B1: 2.47696  Sterimol/B2: 2.73831  Sterimol/B3: 3.34564
  Sterimol/B4: 5.58084  Sterimol/L: 13.7582 
 
 Surface and Volume Properties
  Accessible surface: 415.48  Positive charged surface: 321.059  Negative charged surface: 94.4201  Volume: 197.25
  Hydrophobic surface: 243.655  Hydrophilic surface: 171.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.