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NCID-ZINC04410180

 MMsINC code: MMs02385501
Type: Neutral
Formula: C8H8N4O4
SMILES:   O1CCN(\N=C/c2oc([N+](=O)[O-])cc2)C1=N
InChI:   InChI=1/C8H8N4O4/c9-8-11(3-4-15-8)10-5-6-1-2-7(16-6)12(13)14/h1-2,5,9H,3-4H2/b9-8-,10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.176 g/mol  logS: -2.94374  SlogP: 0.78867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193964  Sterimol/B1: 1.307  Sterimol/B2: 4.76897  Sterimol/B3: 4.89632
  Sterimol/B4: 6.27442  Sterimol/L: 10.9267 
 
 Surface and Volume Properties
  Accessible surface: 390.515  Positive charged surface: 232.951  Negative charged surface: 157.565  Volume: 183.125
  Hydrophobic surface: 191.148  Hydrophilic surface: 199.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.