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BACHEM-ZINC02579063

 MMsINC code: MMs00484543
Type: Ionized
Formula: C9H19N4O3+
SMILES:   O(C(=O)C(NC(=O)C)CCCNC(=[NH2+])N)C
InChI:   InChI=1/C9H18N4O3/c1-6(14)13-7(8(15)16-2)4-3-5-12-9(10)11/h7H,3-5H2,1-2H3,(H,13,14)(H4,10,11,12)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-52.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.276 g/mol  logS: -0.87833  SlogP: -2.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711393  Sterimol/B1: 1.98603  Sterimol/B2: 2.76774  Sterimol/B3: 4.12404
  Sterimol/B4: 8.65507  Sterimol/L: 13.9483 
 
 Surface and Volume Properties
  Accessible surface: 495.788  Positive charged surface: 391.99  Negative charged surface: 103.798  Volume: 227.25
  Hydrophobic surface: 264.696  Hydrophilic surface: 231.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00484542
BACHEM-ZINC02579063