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NCID-ZINC04353476

 MMsINC code: MMs02383820
Type: Neutral
Formula: C7H8ClN5O
SMILES:   Clc1nc(NCCO)c2c([nH]nc2)n1
InChI:   InChI=1/C7H8ClN5O/c8-7-11-5(9-1-2-14)4-3-10-13-6(4)12-7/h3,14H,1-2H2,(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=29.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.628 g/mol  logS: -2.57617  SlogP: 0.4105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314588  Sterimol/B1: 2.2194  Sterimol/B2: 2.48267  Sterimol/B3: 2.83393
  Sterimol/B4: 7.8285  Sterimol/L: 11.6211 
 
 Surface and Volume Properties
  Accessible surface: 395.71  Positive charged surface: 248.824  Negative charged surface: 141.049  Volume: 174.75
  Hydrophobic surface: 225.83  Hydrophilic surface: 169.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.