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IFLAB-ZINC05250439

 MMsINC code: MMs02082075
Type: Neutral
Formula: C17H21N7O
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ncnc2n(nnc12)CC
InChI:   InChI=1/C17H21N7O/c1-3-24-17-15(20-21-24)16(18-12-19-17)23-10-8-22(9-11-23)13-6-4-5-7-14(13)25-2/h4-7,12H,3,8-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=198.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.403 g/mol  logS: -3.20488  SlogP: 1.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679283  Sterimol/B1: 3.50584  Sterimol/B2: 3.88608  Sterimol/B3: 4.13399
  Sterimol/B4: 5.61172  Sterimol/L: 18.3379 
 
 Surface and Volume Properties
  Accessible surface: 597.828  Positive charged surface: 457.372  Negative charged surface: 140.456  Volume: 322.625
  Hydrophobic surface: 445.329  Hydrophilic surface: 152.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.