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IBS-ZINC02213948

 MMsINC code: MMs01804918
Type: Neutral
Formula: C14H20N6O2
SMILES:   O=C1NCCNC1CC(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C14H20N6O2/c21-12(10-11-13(22)16-5-4-15-11)19-6-8-20(9-7-19)14-17-2-1-3-18-14/h1-3,11,15H,4-10H2,(H,16,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=100.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.354 g/mol  logS: -1.00258  SlogP: -1.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087473  Sterimol/B1: 2.62419  Sterimol/B2: 3.83571  Sterimol/B3: 3.89925
  Sterimol/B4: 5.58518  Sterimol/L: 16.9233 
 
 Surface and Volume Properties
  Accessible surface: 540.151  Positive charged surface: 453.439  Negative charged surface: 86.7124  Volume: 282.875
  Hydrophobic surface: 399.551  Hydrophilic surface: 140.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.