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PUBCHEM-ZINC05114162

 MMsINC code: MMs03202261
Type: Neutral
Formula: C11H16N4O4
SMILES:   OC(=O)C(NC(=O)CCNC(=O)C)Cc1[nH]cnc1
InChI:   InChI=1/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.273 g/mol  logS: -0.40731  SlogP: -0.95223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639329  Sterimol/B1: 3.1913  Sterimol/B2: 3.53881  Sterimol/B3: 4.74316
  Sterimol/B4: 6.08243  Sterimol/L: 14.5985 
 
 Surface and Volume Properties
  Accessible surface: 506.309  Positive charged surface: 358.967  Negative charged surface: 147.342  Volume: 243.625
  Hydrophobic surface: 285.083  Hydrophilic surface: 221.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.