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PUBCHEM-ZINC03874835

 MMsINC code: MMs03082590
Type: Neutral
Formula: C11H17N5
SMILES:   n1c2CC3C(N(N)CCC3)Cc2cnc1N
InChI:   InChI=1/C11H17N5/c12-11-14-6-8-5-10-7(4-9(8)15-11)2-1-3-16(10)13/h6-7,10H,1-5,13H2,(H2,12,14,15)/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=31.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -1.35776  SlogP: 0.11164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183797  Sterimol/B1: 2.83924  Sterimol/B2: 3.16799  Sterimol/B3: 4.05534
  Sterimol/B4: 5.35406  Sterimol/L: 12.0027 
 
 Surface and Volume Properties
  Accessible surface: 407.032  Positive charged surface: 331.198  Negative charged surface: 75.8344  Volume: 212
  Hydrophobic surface: 251.28  Hydrophilic surface: 155.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.