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IBS-ZINC01814336

 MMsINC code: MMs01776593
Type: Neutral
Formula: C16H19N5O2
SMILES:   O=C1N(CCCCCC)C(=O)Nc2nc3cc(N)ccc3nc12
InChI:   InChI=1/C16H19N5O2/c1-2-3-4-5-8-21-15(22)13-14(20-16(21)23)19-12-9-10(17)6-7-11(12)18-13/h6-7,9H,2-5,8,17H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=45.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -3.39081  SlogP: 2.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374498  Sterimol/B1: 2.36461  Sterimol/B2: 3.13509  Sterimol/B3: 4.84093
  Sterimol/B4: 5.84101  Sterimol/L: 19.6141 
 
 Surface and Volume Properties
  Accessible surface: 567.167  Positive charged surface: 391.978  Negative charged surface: 175.189  Volume: 295.875
  Hydrophobic surface: 330.862  Hydrophilic surface: 236.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.