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NCID-ZINC04353420

 MMsINC code: MMs02383791
Type: Neutral
Formula: C8H10ClN5
SMILES:   Clc1nc(NC(C)C)c2c([nH]nc2)n1
InChI:   InChI=1/C8H10ClN5/c1-4(2)11-6-5-3-10-14-7(5)13-8(9)12-6/h3-4H,1-2H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=22.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.656 g/mol  logS: -3.43313  SlogP: 1.8266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0880483  Sterimol/B1: 2.45011  Sterimol/B2: 3.34398  Sterimol/B3: 4.06917
  Sterimol/B4: 6.74335  Sterimol/L: 11.6585 
 
 Surface and Volume Properties
  Accessible surface: 402.781  Positive charged surface: 238.671  Negative charged surface: 158.477  Volume: 185.125
  Hydrophobic surface: 253.747  Hydrophilic surface: 149.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.