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CHEMBRIDGE-ZINC03105741

 MMsINC code: MMs00752249
Type: Neutral
Formula: C9H11N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CCCO
InChI:   InChI=1/C9H11N3O5/c13-5-1-2-8(14)11-10-6-7-3-4-9(17-7)12(15)16/h3-4,6,13H,1-2,5H2,(H,11,14)/b10-6+

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Potential Energy
Epot(MMFF94)=71.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -2.50446  SlogP: 0.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00907539  Sterimol/B1: 2.37449  Sterimol/B2: 2.3761  Sterimol/B3: 2.56282
  Sterimol/B4: 6.35048  Sterimol/L: 17.2098 
 
 Surface and Volume Properties
  Accessible surface: 477.789  Positive charged surface: 275.003  Negative charged surface: 202.786  Volume: 206.375
  Hydrophobic surface: 224.221  Hydrophilic surface: 253.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.