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IFLAB-ZINC04243294

 MMsINC code: MMs02028417
Type: Neutral
Formula: C7H11ClN4
SMILES:   Clc1nc(C)c(N)c(n1)NCC
InChI:   InChI=1/C7H11ClN4/c1-3-10-6-5(9)4(2)11-7(8)12-6/h3,9H2,1-2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=39.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.646 g/mol  logS: -2.09297  SlogP: 1.45242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285513  Sterimol/B1: 2.37504  Sterimol/B2: 2.51291  Sterimol/B3: 3.30016
  Sterimol/B4: 6.5066  Sterimol/L: 12.0195 
 
 Surface and Volume Properties
  Accessible surface: 386.469  Positive charged surface: 236.804  Negative charged surface: 149.665  Volume: 170.875
  Hydrophobic surface: 267.675  Hydrophilic surface: 118.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.