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NCID-ZINC04722187

 MMsINC code: MMs02397457
Type: Neutral
Formula: C9H10N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(=N/NC(=O)N)\C
InChI:   InChI=1/C9H10N4O4/c1-6(11-12-9(10)14)2-3-7-4-5-8(17-7)13(15)16/h2-5H,1H3,(H3,10,12,14)/b3-2+,11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -3.3825  SlogP: 1.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497626  Sterimol/B1: 2.09768  Sterimol/B2: 2.18351  Sterimol/B3: 2.51206
  Sterimol/B4: 6.74643  Sterimol/L: 15.4955 
 
 Surface and Volume Properties
  Accessible surface: 458.661  Positive charged surface: 219.024  Negative charged surface: 239.637  Volume: 204.5
  Hydrophobic surface: 205.67  Hydrophilic surface: 252.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.