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NCID-ZINC05194396

 MMsINC code: MMs02447433
Type: Neutral
Formula: C17H24N6O
SMILES:   O(CCN(CC)CC)c1ccc(N=Nc2ccc(nc2N)N)cc1
InChI:   InChI=1/C17H24N6O/c1-3-23(4-2)11-12-24-14-7-5-13(6-8-14)21-22-15-9-10-16(18)20-17(15)19/h5-10H,3-4,11-12H2,1-2H3,(H4,18,19,20)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -2.68651  SlogP: 3.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249457  Sterimol/B1: 2.68097  Sterimol/B2: 2.80094  Sterimol/B3: 4.22209
  Sterimol/B4: 6.45733  Sterimol/L: 20.4589 
 
 Surface and Volume Properties
  Accessible surface: 636.164  Positive charged surface: 446.28  Negative charged surface: 189.884  Volume: 331.25
  Hydrophobic surface: 433.987  Hydrophilic surface: 202.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02447434
NCID-ZINC05194396