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IFLAB-ZINC04243244

 MMsINC code: MMs02028392
Type: Neutral
Formula: C8H13ClN4
SMILES:   Clc1ncnc(NC(CC)C)c1N
InChI:   InChI=1/C8H13ClN4/c1-3-5(2)13-8-6(10)7(9)11-4-12-8/h4-5H,3,10H2,1-2H3,(H,11,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.673 g/mol  logS: -2.01808  SlogP: 1.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183022  Sterimol/B1: 2.38796  Sterimol/B2: 2.56813  Sterimol/B3: 4.87604
  Sterimol/B4: 5.47132  Sterimol/L: 11.9104 
 
 Surface and Volume Properties
  Accessible surface: 402.323  Positive charged surface: 258.814  Negative charged surface: 143.508  Volume: 188.375
  Hydrophobic surface: 244.566  Hydrophilic surface: 157.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.