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PUBCHEM-ZINC01570732

 MMsINC code: MMs02814846
Type: Neutral
Formula: C9H14N4O5
SMILES:   OC(CNC(=O)C(n1ccnc1[N+](=O)[O-])C)CO
InChI:   InChI=1/C9H14N4O5/c1-6(8(16)11-4-7(15)5-14)12-3-2-10-9(12)13(17)18/h2-3,6-7,14-15H,4-5H2,1H3,(H,11,16)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=69.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: -1.36978  SlogP: -1.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112571  Sterimol/B1: 2.0357  Sterimol/B2: 3.72153  Sterimol/B3: 4.67755
  Sterimol/B4: 5.19473  Sterimol/L: 14.4829 
 
 Surface and Volume Properties
  Accessible surface: 471.838  Positive charged surface: 295.369  Negative charged surface: 176.469  Volume: 220.25
  Hydrophobic surface: 205.62  Hydrophilic surface: 266.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.