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IBS-ZINC04824540

 MMsINC code: MMs01898984
Type: Neutral
Formula: C17H21N5
SMILES:   [nH]1c2c(ncnc2NCCN2CCCC2)c2cc(ccc12)C
InChI:   InChI=1/C17H21N5/c1-12-4-5-14-13(10-12)15-16(21-14)17(20-11-19-15)18-6-9-22-7-2-3-8-22/h4-5,10-11,21H,2-3,6-9H2,1H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -3.42503  SlogP: 2.92722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185844  Sterimol/B1: 2.97539  Sterimol/B2: 3.43492  Sterimol/B3: 4.52739
  Sterimol/B4: 5.42288  Sterimol/L: 18.8277 
 
 Surface and Volume Properties
  Accessible surface: 578.268  Positive charged surface: 427.843  Negative charged surface: 144.797  Volume: 297
  Hydrophobic surface: 470.432  Hydrophilic surface: 107.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01898985
IBS-ZINC04824540