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PUBCHEM-ZINC05116894

 MMsINC code: MMs03204544
Type: Neutral
Formula: C12H21N5O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)CCCCN
InChI:   InChI=1/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.332 g/mol  logS: -0.33349  SlogP: -1.02213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999499  Sterimol/B1: 3.60046  Sterimol/B2: 3.8691  Sterimol/B3: 3.99845
  Sterimol/B4: 6.84869  Sterimol/L: 15.539 
 
 Surface and Volume Properties
  Accessible surface: 550.656  Positive charged surface: 433.169  Negative charged surface: 117.487  Volume: 270.875
  Hydrophobic surface: 274.354  Hydrophilic surface: 276.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03204545
PUBCHEM-ZINC05116894