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ASINEX-ZINC00027641

 MMsINC code: MMs00059402
Type: Neutral
Formula: C13H23N7
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)N(CCC)C#N
InChI:   InChI=1/C13H23N7/c1-6-7-20(8-14)13-18-11(15-9(2)3)17-12(19-13)16-10(4)5/h9-10H,6-7H2,1-5H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-74.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.376 g/mol  logS: -4.0469  SlogP: 2.20968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894685  Sterimol/B1: 2.84607  Sterimol/B2: 4.14901  Sterimol/B3: 5.81896
  Sterimol/B4: 6.51153  Sterimol/L: 14.7098 
 
 Surface and Volume Properties
  Accessible surface: 566.742  Positive charged surface: 407.62  Negative charged surface: 159.122  Volume: 288.5
  Hydrophobic surface: 326.052  Hydrophilic surface: 240.69
 
 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.