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NCID-ZINC01560974

 MMsINC code: MMs02223238
Type: Neutral
Formula: C9H12N4O5
SMILES:   O(C(=O)C)CCn1c(ncc1[N+](=O)[O-])\C=[N+](\[O-])/C
InChI:   InChI=1/C9H12N4O5/c1-7(14)18-4-3-12-8(6-11(2)15)10-5-9(12)13(16)17/h5-6H,3-4H2,1-2H3/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.458 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: 0.0594076  Sterimol/B1: 3.19213  Sterimol/B2: 3.4007  Sterimol/B3: 4.40284
  Sterimol/B4: 7.16103  Sterimol/L: 13.5677 
 
 Surface and Volume Properties
  Accessible surface: 462.367  Positive charged surface: 257.663  Negative charged surface: 204.704  Volume: 217.875
  Hydrophobic surface: 300.543  Hydrophilic surface: 161.824
 
 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.