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NCID-ZINC01562328

 MMsINC code: MMs02224313
Type: Neutral
Formula: C8H10ClN5O
SMILES:   Clc1nc(NCCO)c2c(n1)n(nc2)C
InChI:   InChI=1/C8H10ClN5O/c1-14-7-5(4-11-14)6(10-2-3-15)12-8(9)13-7/h4,15H,2-3H2,1H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=31.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.655 g/mol  logS: -2.47018  SlogP: 0.7801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0270013  Sterimol/B1: 2.61385  Sterimol/B2: 2.70344  Sterimol/B3: 3.55703
  Sterimol/B4: 6.54926  Sterimol/L: 12.8784 
 
 Surface and Volume Properties
  Accessible surface: 431.571  Positive charged surface: 297.922  Negative charged surface: 128.089  Volume: 196.25
  Hydrophobic surface: 309.044  Hydrophilic surface: 122.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.