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CHEMDIV-ZINC06932611

 MMsINC code: MMs01064085
Type: Neutral
Formula: C17H25N5
SMILES:   n1cnc2n3CCCCCc3nc2c1NC1CCCCCC1
InChI:   InChI=1/C17H25N5/c1-2-5-9-13(8-4-1)20-16-15-17(19-12-18-16)22-11-7-3-6-10-14(22)21-15/h12-13H,1-11H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=68.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.422 g/mol  logS: -4.08103  SlogP: 3.95377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448543  Sterimol/B1: 2.45893  Sterimol/B2: 2.56086  Sterimol/B3: 4.17942
  Sterimol/B4: 6.63843  Sterimol/L: 16.726 
 
 Surface and Volume Properties
  Accessible surface: 548.545  Positive charged surface: 450.834  Negative charged surface: 97.7114  Volume: 302.75
  Hydrophobic surface: 462.441  Hydrophilic surface: 86.104
 
 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.