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IBS-ZINC05156693

 MMsINC code: MMs01925292
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC)C
InChI:   InChI=1/C17H20N4O2/c1-3-4-9-21-17-13(16(20-21)19-15(22)11-23-2)10-12-7-5-6-8-14(12)18-17/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=75.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -5.0874  SlogP: 3.2359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402859  Sterimol/B1: 2.11219  Sterimol/B2: 2.38305  Sterimol/B3: 4.26893
  Sterimol/B4: 12.0915  Sterimol/L: 16.0997 
 
 Surface and Volume Properties
  Accessible surface: 608.083  Positive charged surface: 431.731  Negative charged surface: 164.969  Volume: 305.25
  Hydrophobic surface: 492.392  Hydrophilic surface: 115.691
 
 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.