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CHEMDIV-ZINC06794095

 MMsINC code: MMs01024666
Type: Neutral
Formula: C17H20N6O2
SMILES:   O1CCN(CC1)c1ncnc(Nc2cc3N(C)C(=O)N(c3cc2)C)c1
InChI:   InChI=1/C17H20N6O2/c1-21-13-4-3-12(9-14(13)22(2)17(21)24)20-15-10-16(19-11-18-15)23-5-7-25-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -2.75916  SlogP: 2.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219325  Sterimol/B1: 2.56814  Sterimol/B2: 3.2362  Sterimol/B3: 3.80707
  Sterimol/B4: 5.83094  Sterimol/L: 17.7742 
 
 Surface and Volume Properties
  Accessible surface: 590.423  Positive charged surface: 484.55  Negative charged surface: 105.873  Volume: 318.625
  Hydrophobic surface: 454.735  Hydrophilic surface: 135.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.