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MAYBRIDGE-ZINC00159636

 MMsINC code: MMs02143845
Type: Neutral
Formula: C9H13N5
SMILES:   n1c(N)c(cnc1N(CC)CC)C#N
InChI:   InChI=1/C9H13N5/c1-3-14(4-2)9-12-6-7(5-10)8(11)13-9/h6H,3-4H2,1-2H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=-1.73488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.85438  SlogP: 0.776684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972101  Sterimol/B1: 2.25321  Sterimol/B2: 2.26197  Sterimol/B3: 3.72152
  Sterimol/B4: 6.60707  Sterimol/L: 11.9615 
 
 Surface and Volume Properties
  Accessible surface: 406.321  Positive charged surface: 300.841  Negative charged surface: 105.48  Volume: 194.25
  Hydrophobic surface: 197.622  Hydrophilic surface: 208.699
 
 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.