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CHEMDIV-ZINC06818697

 MMsINC code: MMs01042210
Type: Neutral
Formula: C17H19N5O3
SMILES:   O=C1NC(=O)Nc2nc3cc(NC(=O)CCCCCC)ccc3nc12
InChI:   InChI=1/C17H19N5O3/c1-2-3-4-5-6-13(23)18-10-7-8-11-12(9-10)20-15-14(19-11)16(24)22-17(25)21-15/h7-9H,2-6H2,1H3,(H,18,23)(H2,20,21,22,24,25)

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Potential Energy
Epot(MMFF94)=49.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -4.17338  SlogP: 2.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129369  Sterimol/B1: 2.55986  Sterimol/B2: 3.32362  Sterimol/B3: 3.75029
  Sterimol/B4: 7.09813  Sterimol/L: 20.2766 
 
 Surface and Volume Properties
  Accessible surface: 610.155  Positive charged surface: 411.586  Negative charged surface: 198.569  Volume: 313.375
  Hydrophobic surface: 330.378  Hydrophilic surface: 279.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.