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PUBCHEM-ZINC06523880

 MMsINC code: MMs03781951
Type: Neutral
Formula: C3H11N3O3
SMILES:   OC(N)(C(O)N)C(O)N
InChI:   InChI=1/C3H11N3O3/c4-1(7)3(6,9)2(5)8/h1-2,7-9H,4-6H2/t1-,2+,3-

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Potential Energy
Epot(MMFF94)=34.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.139 g/mol  logS: 2.12558  SlogP: -3.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374328  Sterimol/B1: 2.84094  Sterimol/B2: 3.11763  Sterimol/B3: 3.58472
  Sterimol/B4: 3.81338  Sterimol/L: 9.00862 
 
 Surface and Volume Properties
  Accessible surface: 294.554  Positive charged surface: 211.248  Negative charged surface: 83.3055  Volume: 118.125
  Hydrophobic surface: 23.8034  Hydrophilic surface: 270.7506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.