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CHEMBLOCK-ZINC04524618

MMsINC code: MMs00555072

Type: Neutral
Formula: C11H11N3O4
SMILES:   O=C1Nc2c(N(CC1)C(=O)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C11H11N3O4/c1-7(15)13-5-4-11(16)12-9-3-2-8(14(17)18)6-10(9)13/h2-3,6H,4-5H2,1H3,(H,12,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.226 g/mol  logS: -2.51142  SlogP: 1.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278632  Sterimol/B1: 2.30168  Sterimol/B2: 2.43449  Sterimol/B3: 5.06698
  Sterimol/B4: 6.77406  Sterimol/L: 11.717 
 
 Surface and Volume Properties
  Accessible surface: 414.541  Positive charged surface: 206.441  Negative charged surface: 208.099  Volume: 212
  Hydrophobic surface: 230.394  Hydrophilic surface: 184.147
 
 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.