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NCID-ZINC01569841

 MMsINC code: MMs02230374
Type: Neutral
Formula: C9H15Cl2N4O2P
SMILES:   ClCCN(P(O)(=O)Nc1ncccc1N)CCCl
InChI:   InChI=1/C9H15Cl2N4O2P/c10-3-6-15(7-4-11)18(16,17)14-9-8(12)2-1-5-13-9/h1-2,5H,3-4,6-7,12H2,(H2,13,14,16,17)

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Potential Energy
Epot(MMFF94)=3.47301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.125 g/mol  logS: -0.61022  SlogP: 0.8855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690456  Sterimol/B1: 3.43737  Sterimol/B2: 3.44537  Sterimol/B3: 3.4676
  Sterimol/B4: 6.29677  Sterimol/L: 14.7538 
 
 Surface and Volume Properties
  Accessible surface: 508.928  Positive charged surface: 268.545  Negative charged surface: 240.383  Volume: 255.125
  Hydrophobic surface: 235.729  Hydrophilic surface: 273.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.