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PUBCHEM-ZINC04821887

 MMsINC code: MMs03175079
Type: Neutral
Formula: C15H15Cl2N5O
SMILES:   ClCCN(CCCl)c1ccc(-n2c3NC=NC(=O)c3nc2)cc1
InChI:   InChI=1/C15H15Cl2N5O/c16-5-7-21(8-6-17)11-1-3-12(4-2-11)22-10-20-13-14(22)18-9-19-15(13)23/h1-4,9-10H,5-8H2,(H,18,19,23)

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Potential Energy
Epot(MMFF94)=116.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.225 g/mol  logS: -4.33197  SlogP: 2.7503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045462  Sterimol/B1: 2.53812  Sterimol/B2: 3.47616  Sterimol/B3: 3.50857
  Sterimol/B4: 7.531  Sterimol/L: 16.2747 
 
 Surface and Volume Properties
  Accessible surface: 569.846  Positive charged surface: 298.651  Negative charged surface: 271.195  Volume: 305
  Hydrophobic surface: 281.146  Hydrophilic surface: 288.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.