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NCID-ZINC01599700

 MMsINC code: MMs02252960
Type: Neutral
Formula: C6H13N3O3
SMILES:   OC(=O)C(N)CC(=O)NCCN
InChI:   InChI=1/C6H13N3O3/c7-1-2-9-5(10)3-4(8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=24.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: 0.97641  SlogP: -2.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490929  Sterimol/B1: 2.59722  Sterimol/B2: 2.6996  Sterimol/B3: 3.10649
  Sterimol/B4: 4.1942  Sterimol/L: 13.2816 
 
 Surface and Volume Properties
  Accessible surface: 391.047  Positive charged surface: 295.092  Negative charged surface: 95.9548  Volume: 162.5
  Hydrophobic surface: 131.812  Hydrophilic surface: 259.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02252961
NCID-ZINC01599700