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CHEMDIV-ZINC03087872

 MMsINC code: MMs00909667
Type: Neutral
Formula: C15H20N4O4
SMILES:   O=C1NC(C(=O)CCCCC(OCC)=O)=C(N1)Cn1ccnc1
InChI:   InChI=1/C15H20N4O4/c1-2-23-13(21)6-4-3-5-12(20)14-11(17-15(22)18-14)9-19-8-7-16-10-19/h7-8,10H,2-6,9H2,1H3,(H2,17,18,22)

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Potential Energy
Epot(MMFF94)=40.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.349 g/mol  logS: -1.91677  SlogP: 1.3665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323846  Sterimol/B1: 3.31237  Sterimol/B2: 3.43063  Sterimol/B3: 4.05958
  Sterimol/B4: 6.45899  Sterimol/L: 18.8025 
 
 Surface and Volume Properties
  Accessible surface: 601.042  Positive charged surface: 442.845  Negative charged surface: 158.197  Volume: 301.875
  Hydrophobic surface: 372.347  Hydrophilic surface: 228.695
 
 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.