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NCID-ZINC04353714

 MMsINC code: MMs02383921
Type: Neutral
Formula: C7H8ClN5
SMILES:   Clc1nc(N(C)C)c2[nH]ncc2n1
InChI:   InChI=1/C7H8ClN5/c1-13(2)6-5-4(3-9-12-5)10-7(8)11-6/h3H,1-2H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=56.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.629 g/mol  logS: -2.11396  SlogP: 1.0723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0652548  Sterimol/B1: 2.21333  Sterimol/B2: 3.42801  Sterimol/B3: 4.33089
  Sterimol/B4: 5.44062  Sterimol/L: 10.725 
 
 Surface and Volume Properties
  Accessible surface: 366.916  Positive charged surface: 238.54  Negative charged surface: 128.376  Volume: 167.375
  Hydrophobic surface: 270.308  Hydrophilic surface: 96.608
 
 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.