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PUBCHEM-ZINC05955118

 MMsINC code: MMs03458900
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-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3082 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: 0.0750737  Sterimol/B1: 2.097  Sterimol/B2: 3.01553  Sterimol/B3: 5.45041
  Sterimol/B4: 7.86347  Sterimol/L: 16.3102 
 
 Surface and Volume Properties
  Accessible surface: 545.972  Positive charged surface: 420.702  Negative charged surface: 125.269  Volume: 270
  Hydrophobic surface: 273.978  Hydrophilic surface: 271.994
 
 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


MMs03458901
PUBCHEM-ZINC05955118