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PUBCHEM-ZINC01731603

 MMsINC code: MMs02819415
Type: Neutral
Formula: C9H12N4O5
SMILES:   O(C(=O)C)CC/[N+](/[O-])=C\c1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C9H12N4O5/c1-7(14)18-4-3-12(15)6-8-10-5-9(11(8)2)13(16)17/h5-6H,3-4H2,1-2H3/b12-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.218 g/mol  logS: -1.66612  SlogP: 0.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447857  Sterimol/B1: 2.84162  Sterimol/B2: 3.04384  Sterimol/B3: 3.60549
  Sterimol/B4: 5.76236  Sterimol/L: 14.8764 
 
 Surface and Volume Properties
  Accessible surface: 474.067  Positive charged surface: 296.518  Negative charged surface: 177.549  Volume: 218.375
  Hydrophobic surface: 326.399  Hydrophilic surface: 147.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.