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IBS-ZINC02369530

 MMsINC code: MMs01845584
Type: Neutral
Formula: C21H21N7O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(\N=C\c2cccnc2)c1N)cccc3
InChI:   InChI=1/C21H21N7O/c1-3-13(2)25-21(29)17-18-20(27-16-9-5-4-8-15(16)26-18)28(19(17)22)24-12-14-7-6-10-23-11-14/h4-13H,3,22H2,1-2H3,(H,25,29)/b24-12+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.447 g/mol  logS: -4.32987  SlogP: 2.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759659  Sterimol/B1: 2.45094  Sterimol/B2: 5.11868  Sterimol/B3: 5.39387
  Sterimol/B4: 8.48141  Sterimol/L: 17.3137 
 
 Surface and Volume Properties
  Accessible surface: 681.577  Positive charged surface: 444.878  Negative charged surface: 236.699  Volume: 373.125
  Hydrophobic surface: 497.073  Hydrophilic surface: 184.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.