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NCID-ZINC01684431

 MMsINC code: MMs02317861
Type: Neutral
Formula: C8H6N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CC#N
InChI:   InChI=1/C8H6N4O4/c9-4-3-7(13)11-10-5-6-1-2-8(16-6)12(14)15/h1-2,5H,3H2,(H,11,13)/b10-5+

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Potential Energy
Epot(MMFF94)=70.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -2.8826  SlogP: 0.551584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547945  Sterimol/B1: 2.37424  Sterimol/B2: 2.37586  Sterimol/B3: 2.56469
  Sterimol/B4: 6.28394  Sterimol/L: 15.2685 
 
 Surface and Volume Properties
  Accessible surface: 432.349  Positive charged surface: 207.904  Negative charged surface: 224.445  Volume: 181.625
  Hydrophobic surface: 150.098  Hydrophilic surface: 282.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.