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CHEMDIV-ZINC06733126

 MMsINC code: MMs01004649
Type: Neutral
Formula: C17H19N5O3
SMILES:   O=C1N(CCCC)C(=O)Nc2nc3cc(NC(=O)CC)ccc3nc12
InChI:   InChI=1/C17H19N5O3/c1-3-5-8-22-16(24)14-15(21-17(22)25)20-12-9-10(18-13(23)4-2)6-7-11(12)19-14/h6-7,9H,3-5,8H2,1-2H3,(H,18,23)(H,20,21,25)

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Potential Energy
Epot(MMFF94)=55.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -3.05071  SlogP: 2.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351545  Sterimol/B1: 2.21708  Sterimol/B2: 3.6817  Sterimol/B3: 4.91916
  Sterimol/B4: 5.5245  Sterimol/L: 20.0818 
 
 Surface and Volume Properties
  Accessible surface: 599.561  Positive charged surface: 402.924  Negative charged surface: 196.636  Volume: 313.875
  Hydrophobic surface: 356.82  Hydrophilic surface: 242.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.