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NCID-ZINC01585926

 MMsINC code: MMs02242192
Type: Neutral
Formula: C12H16N6
SMILES:   n1cccnc1NC(Nc1ncccn1)CCC
InChI:   InChI=1/C12H16N6/c1-2-5-10(17-11-13-6-3-7-14-11)18-12-15-8-4-9-16-12/h3-4,6-10H,2,5H2,1H3,(H,13,14,17)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=-35.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.302 g/mol  logS: -2.70627  SlogP: 1.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152738  Sterimol/B1: 2.71952  Sterimol/B2: 2.82354  Sterimol/B3: 3.86717
  Sterimol/B4: 8.14724  Sterimol/L: 13.2125 
 
 Surface and Volume Properties
  Accessible surface: 487.44  Positive charged surface: 388.835  Negative charged surface: 98.605  Volume: 244.75
  Hydrophobic surface: 382.318  Hydrophilic surface: 105.122
 
 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.