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NCID-ZINC01578295

 MMsINC code: MMs02236370
Type: Neutral
Formula: C15H22N6
SMILES:   n1c(cc(nc1NCCCNc1nc(cc(n1)C)C)C)C
InChI:   InChI=1/C15H22N6/c1-10-8-11(2)19-14(18-10)16-6-5-7-17-15-20-12(3)9-13(4)21-15/h8-9H,5-7H2,1-4H3,(H,16,18,19)(H,17,20,21)

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Potential Energy
Epot(MMFF94)=-14.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.383 g/mol  logS: -3.23667  SlogP: 2.41438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101978  Sterimol/B1: 1.969  Sterimol/B2: 2.51205  Sterimol/B3: 2.51304
  Sterimol/B4: 6.97869  Sterimol/L: 19.0155 
 
 Surface and Volume Properties
  Accessible surface: 612.105  Positive charged surface: 453.756  Negative charged surface: 158.349  Volume: 300.625
  Hydrophobic surface: 512.776  Hydrophilic surface: 99.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.