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CHEMBLOCK-ZINC03626517

 MMsINC code: MMs00538868
Type: Neutral
Formula: C10H12N6O4
SMILES:   O=[N+]([O-])c1n(CCn2c(ncc2[N+](=O)[O-])C)c(nc1)C
InChI:   InChI=1/C10H12N6O4/c1-7-11-5-9(15(17)18)13(7)3-4-14-8(2)12-6-10(14)16(19)20/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.244 g/mol  logS: -2.36324  SlogP: 1.74584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562212  Sterimol/B1: 2.10999  Sterimol/B2: 2.53228  Sterimol/B3: 2.88651
  Sterimol/B4: 7.73965  Sterimol/L: 12.4175 
 
 Surface and Volume Properties
  Accessible surface: 446.323  Positive charged surface: 245.057  Negative charged surface: 201.266  Volume: 233.125
  Hydrophobic surface: 291.061  Hydrophilic surface: 155.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.