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NCID-ZINC01718429

 MMsINC code: MMs02343791
Type: Neutral
Formula: C10H14ClN5
SMILES:   Clc1nc(NC(C)(C)C)c2c(n1)n(nc2)C
InChI:   InChI=1/C10H14ClN5/c1-10(2,3)15-7-6-5-12-16(4)8(6)14-9(11)13-7/h5H,1-4H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=42.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.71 g/mol  logS: -3.65435  SlogP: 2.5863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802627  Sterimol/B1: 2.37484  Sterimol/B2: 4.8744  Sterimol/B3: 4.98677
  Sterimol/B4: 5.15512  Sterimol/L: 13.0095 
 
 Surface and Volume Properties
  Accessible surface: 443.718  Positive charged surface: 283.599  Negative charged surface: 154.308  Volume: 222.125
  Hydrophobic surface: 337.758  Hydrophilic surface: 105.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.