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CHEMDIV-ZINC06932523

 MMsINC code: MMs01064067
Type: Neutral
Formula: C16H23N5
SMILES:   n1cnc2n3CCCCCc3nc2c1NC1CCCCC1
InChI:   InChI=1/C16H23N5/c1-3-7-12(8-4-1)19-15-14-16(18-11-17-15)21-10-6-2-5-9-13(21)20-14/h11-12H,1-10H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=50.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.395 g/mol  logS: -3.56581  SlogP: 3.56367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504272  Sterimol/B1: 2.51908  Sterimol/B2: 3.14032  Sterimol/B3: 3.83164
  Sterimol/B4: 6.9962  Sterimol/L: 16.5019 
 
 Surface and Volume Properties
  Accessible surface: 533.806  Positive charged surface: 446.471  Negative charged surface: 87.335  Volume: 286.5
  Hydrophobic surface: 445.855  Hydrophilic surface: 87.951
 
 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.