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BACHEM-ZINC02561107

 MMsINC code: MMs00484180
Type: Neutral
Formula: C7H13N3O5
SMILES:   OC(=O)CNC(=O)CNC(=O)C(N)CO
InChI:   InChI=1/C7H13N3O5/c8-4(3-11)7(15)10-1-5(12)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,12)(H,10,15)(H,13,14)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=49.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.197 g/mol  logS: 0.57966  SlogP: -3.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324347  Sterimol/B1: 2.41543  Sterimol/B2: 2.66821  Sterimol/B3: 3.50433
  Sterimol/B4: 4.51292  Sterimol/L: 15.1894 
 
 Surface and Volume Properties
  Accessible surface: 436.331  Positive charged surface: 305.5  Negative charged surface: 130.831  Volume: 187.125
  Hydrophobic surface: 126.117  Hydrophilic surface: 310.214
 
 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.