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PUBCHEM-ZINC00047901

 MMsINC code: MMs02630011
Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C1N(CC)C(=O)N(C=2NC(=O)N(C1=2)CC=C)CC
InChI:   InChI=1/C12H16N4O3/c1-4-7-16-8-9(13-11(16)18)14(5-2)12(19)15(6-3)10(8)17/h4H,1,5-7H2,2-3H3,(H,13,18)

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Potential Energy
Epot(MMFF94)=6.76151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -1.82867  SlogP: 0.6707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116286  Sterimol/B1: 2.38323  Sterimol/B2: 2.41262  Sterimol/B3: 3.943
  Sterimol/B4: 8.63633  Sterimol/L: 12.0957 
 
 Surface and Volume Properties
  Accessible surface: 475.428  Positive charged surface: 320.383  Negative charged surface: 155.045  Volume: 247.125
  Hydrophobic surface: 257.739  Hydrophilic surface: 217.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.