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CHEMBRIDGE-ZINC04947116

 MMsINC code: MMs00812225
Type: Neutral
Formula: C16H20N6O
SMILES:   O1CCN(CC1)c1ncnc(N\N=C(\C)/c2cc(N)ccc2)c1
InChI:   InChI=1/C16H20N6O/c1-12(13-3-2-4-14(17)9-13)20-21-15-10-16(19-11-18-15)22-5-7-23-8-6-22/h2-4,9-11H,5-8,17H2,1H3,(H,18,19,21)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.377 g/mol  logS: -2.77822  SlogP: 1.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013961  Sterimol/B1: 2.01937  Sterimol/B2: 2.64092  Sterimol/B3: 3.44974
  Sterimol/B4: 7.35181  Sterimol/L: 18.0652 
 
 Surface and Volume Properties
  Accessible surface: 583.217  Positive charged surface: 436.991  Negative charged surface: 146.226  Volume: 302.625
  Hydrophobic surface: 409.889  Hydrophilic surface: 173.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.