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NCID-ZINC01687594

 MMsINC code: MMs02320308
Type: Neutral
Formula: C8H11ClN4O3
SMILES:   ClCC(=O)NC=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C8H11ClN4O3/c1-12-6(10)5(11-4(14)3-9)7(15)13(2)8(12)16/h3,10H2,1-2H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=46.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.654 g/mol  logS: -1.25059  SlogP: -1.007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586345  Sterimol/B1: 2.41773  Sterimol/B2: 2.88402  Sterimol/B3: 3.18507
  Sterimol/B4: 7.02622  Sterimol/L: 12.3304 
 
 Surface and Volume Properties
  Accessible surface: 422.602  Positive charged surface: 280.47  Negative charged surface: 142.132  Volume: 201.125
  Hydrophobic surface: 195.862  Hydrophilic surface: 226.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.