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NCID-ZINC04994169

 MMsINC code: MMs02425464
Type: Neutral
Formula: C17H24N6O3
SMILES:   O(CCN(CCO)CCO)c1ccc(N=Nc2ccc(nc2N)N)cc1
InChI:   InChI=1/C17H24N6O3/c18-16-6-5-15(17(19)20-16)22-21-13-1-3-14(4-2-13)26-12-9-23(7-10-24)8-11-25/h1-6,24-25H,7-12H2,(H4,18,19,20)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.418 g/mol  logS: -1.62701  SlogP: 1.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354007  Sterimol/B1: 2.45546  Sterimol/B2: 3.28719  Sterimol/B3: 4.80248
  Sterimol/B4: 6.34476  Sterimol/L: 20.7671 
 
 Surface and Volume Properties
  Accessible surface: 646.419  Positive charged surface: 483.634  Negative charged surface: 162.785  Volume: 340.5
  Hydrophobic surface: 399.827  Hydrophilic surface: 246.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02425465
NCID-ZINC04994169