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NCID-ZINC01565640

 MMsINC code: MMs02227150
Type: Neutral
Formula: C9H14ClN5O
SMILES:   ClCCNC(=O)NCc1cnc(nc1N)C
InChI:   InChI=1/C9H14ClN5O/c1-6-13-4-7(8(11)15-6)5-14-9(16)12-3-2-10/h4H,2-3,5H2,1H3,(H2,11,13,15)(H2,12,14,16)

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Potential Energy
Epot(MMFF94)=-19.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.698 g/mol  logS: -1.0648  SlogP: 0.67162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.083441  Sterimol/B1: 2.56817  Sterimol/B2: 3.89803  Sterimol/B3: 4.28125
  Sterimol/B4: 4.6659  Sterimol/L: 16.5717 
 
 Surface and Volume Properties
  Accessible surface: 478.552  Positive charged surface: 319.967  Negative charged surface: 158.585  Volume: 218.875
  Hydrophobic surface: 239.475  Hydrophilic surface: 239.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.