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CHEMBLOCK-ZINC04142835

 MMsINC code: MMs00543554
Type: Neutral
Formula: C10H10N4O5
SMILES:   O1CCN(CC1)c1ccc2[n+](onc2c1[N+](=O)[O-])[O-]
InChI:   InChI=1/C10H10N4O5/c15-13(16)10-8(12-3-5-18-6-4-12)2-1-7-9(10)11-19-14(7)17/h1-2H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.213 g/mol  logS: -3.18194  SlogP: 0.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150179  Sterimol/B1: 2.50534  Sterimol/B2: 3.53556  Sterimol/B3: 3.62443
  Sterimol/B4: 6.43463  Sterimol/L: 12.674 
 
 Surface and Volume Properties
  Accessible surface: 423.622  Positive charged surface: 207.98  Negative charged surface: 215.641  Volume: 212
  Hydrophobic surface: 242.421  Hydrophilic surface: 181.201
 
 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.