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NCID-ZINC04353482

 MMsINC code: MMs02383824
Type: Neutral
Formula: C9H14N6
SMILES:   [nH]1ncc2c1nc(nc2NCC)NCC
InChI:   InChI=1/C9H14N6/c1-3-10-7-6-5-12-15-8(6)14-9(13-7)11-4-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=1.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -2.4953  SlogP: 1.2165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234752  Sterimol/B1: 2.37515  Sterimol/B2: 2.37531  Sterimol/B3: 2.56549
  Sterimol/B4: 7.82736  Sterimol/L: 13.167 
 
 Surface and Volume Properties
  Accessible surface: 438.597  Positive charged surface: 350.103  Negative charged surface: 82.4917  Volume: 202.5
  Hydrophobic surface: 256.536  Hydrophilic surface: 182.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.