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PUBCHEM-ZINC05783249

 MMsINC code: MMs03384235
Type: Neutral
Formula: C13H16N4O4
SMILES:   O=C1NC(=O)N(C=C1C)CCCN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H16N4O4/c1-8-6-16(12(20)14-10(8)18)4-3-5-17-7-9(2)11(19)15-13(17)21/h6-7H,3-5H2,1-2H3,(H,14,18,20)(H,15,19,21)

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Potential Energy
Epot(MMFF94)=-26.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.295 g/mol  logS: -1.25925  SlogP: 0.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917749  Sterimol/B1: 2.45383  Sterimol/B2: 2.9679  Sterimol/B3: 4.5739
  Sterimol/B4: 5.88172  Sterimol/L: 14.8266 
 
 Surface and Volume Properties
  Accessible surface: 518.4  Positive charged surface: 319.608  Negative charged surface: 198.791  Volume: 261.625
  Hydrophobic surface: 292.311  Hydrophilic surface: 226.089
 
 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.