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NCID-ZINC02044692

 MMsINC code: MMs02379555
Type: Neutral
Formula: C12H17N5O
SMILES:   O1CCCC1n1ncc2c1ncnc2NCCC
InChI:   InChI=1/C12H17N5O/c1-2-5-13-11-9-7-16-17(10-4-3-6-18-10)12(9)15-8-14-11/h7-8,10H,2-6H2,1H3,(H,13,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.302 g/mol  logS: -2.44142  SlogP: 2.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315996  Sterimol/B1: 2.95788  Sterimol/B2: 3.36223  Sterimol/B3: 3.40389
  Sterimol/B4: 5.50428  Sterimol/L: 16.2704 
 
 Surface and Volume Properties
  Accessible surface: 486.951  Positive charged surface: 393.804  Negative charged surface: 87.0607  Volume: 242.125
  Hydrophobic surface: 364.89  Hydrophilic surface: 122.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.