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NCID-ZINC01570736

 MMsINC code: MMs02231000
Type: Neutral
Formula: C9H14N4O5
SMILES:   OCCN(C(=O)Cn1ccnc1[N+](=O)[O-])CCO
InChI:   InChI=1/C9H14N4O5/c14-5-3-11(4-6-15)8(16)7-12-2-1-10-9(12)13(17)18/h1-2,14-15H,3-7H2

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Potential Energy
Epot(MMFF94)=63.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: -0.93658  SlogP: -1.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162768  Sterimol/B1: 2.81477  Sterimol/B2: 3.17015  Sterimol/B3: 3.90037
  Sterimol/B4: 5.93377  Sterimol/L: 11.7549 
 
 Surface and Volume Properties
  Accessible surface: 450.841  Positive charged surface: 314.085  Negative charged surface: 136.756  Volume: 221.75
  Hydrophobic surface: 232.702  Hydrophilic surface: 218.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.