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NCID-ZINC01684392

 MMsINC code: MMs02317831
Type: Neutral
Formula: C10H9N3O5
SMILES:   O1CCN(\N=C\C=C\c2oc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C10H9N3O5/c14-10-12(6-7-17-10)11-5-1-2-8-3-4-9(18-8)13(15)16/h1-5H,6-7H2/b2-1+,11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.198 g/mol  logS: -3.2488  SlogP: 1.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00753155  Sterimol/B1: 2.45349  Sterimol/B2: 2.4577  Sterimol/B3: 2.5601
  Sterimol/B4: 6.24134  Sterimol/L: 15.9003 
 
 Surface and Volume Properties
  Accessible surface: 466.702  Positive charged surface: 238.877  Negative charged surface: 227.825  Volume: 210.75
  Hydrophobic surface: 254.097  Hydrophilic surface: 212.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.