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NCID-ZINC05352694

 MMsINC code: MMs02454448
Type: Neutral
Formula: C10H15ClN4O2
SMILES:   Clc1ncnc(NC2CC(CC2O)CO)c1N
InChI:   InChI=1/C10H15ClN4O2/c11-9-8(12)10(14-4-13-9)15-6-1-5(3-16)2-7(6)17/h4-7,16-17H,1-3,12H2,(H,13,14,15)/t5-,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.709 g/mol  logS: -1.38552  SlogP: 0.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781519  Sterimol/B1: 2.49874  Sterimol/B2: 2.52481  Sterimol/B3: 3.96622
  Sterimol/B4: 5.78571  Sterimol/L: 15.2351 
 
 Surface and Volume Properties
  Accessible surface: 460.111  Positive charged surface: 325.194  Negative charged surface: 134.917  Volume: 227
  Hydrophobic surface: 254.05  Hydrophilic surface: 206.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.