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CHEMBRIDGE-ZINC04947688

 MMsINC code: MMs00812476
Type: Neutral
Formula: C10H11N3O4
SMILES:   O(N=C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11N3O4/c1-7(2)12-17-10(14)11-8-3-5-9(6-4-8)13(15)16/h3-6H,1-2H3,(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -2.91525  SlogP: 2.5391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177902  Sterimol/B1: 2.5639  Sterimol/B2: 2.7489  Sterimol/B3: 2.90284
  Sterimol/B4: 4.83304  Sterimol/L: 15.7808 
 
 Surface and Volume Properties
  Accessible surface: 458.405  Positive charged surface: 240.148  Negative charged surface: 218.258  Volume: 208
  Hydrophobic surface: 301.428  Hydrophilic surface: 156.977
 
 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.