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IFLAB-ZINC04338755

 MMsINC code: MMs02043529
Type: Neutral
Formula: C13H19N5
SMILES:   n1cnc2n(ncc2c1N1CC(CC(C1)C)C)C
InChI:   InChI=1/C13H19N5/c1-9-4-10(2)7-18(6-9)13-11-5-16-17(3)12(11)14-8-15-13/h5,8-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=88.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.33 g/mol  logS: -2.62533  SlogP: 2.2048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10547  Sterimol/B1: 2.25972  Sterimol/B2: 2.56889  Sterimol/B3: 4.32593
  Sterimol/B4: 7.22723  Sterimol/L: 13.1578 
 
 Surface and Volume Properties
  Accessible surface: 468.607  Positive charged surface: 383.458  Negative charged surface: 81.1254  Volume: 247.25
  Hydrophobic surface: 345.39  Hydrophilic surface: 123.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.