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IBS-ZINC06764405

 MMsINC code: MMs01971793
Type: Neutral
Formula: C17H21N5O2
SMILES:   O1CCN(CC1)CCNc1ncnc2c3c(oc12)nc(cc3C)C
InChI:   InChI=1/C17H21N5O2/c1-11-9-12(2)21-17-13(11)14-15(24-17)16(20-10-19-14)18-3-4-22-5-7-23-8-6-22/h9-10H,3-8H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.388 g/mol  logS: -4.13931  SlogP: 2.13194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200945  Sterimol/B1: 2.85061  Sterimol/B2: 3.22618  Sterimol/B3: 3.41696
  Sterimol/B4: 7.19729  Sterimol/L: 18.165 
 
 Surface and Volume Properties
  Accessible surface: 599.582  Positive charged surface: 478.491  Negative charged surface: 115.553  Volume: 312.625
  Hydrophobic surface: 461.47  Hydrophilic surface: 138.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01971794
IBS-ZINC06764405