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CHEMBLOCK-ZINC04710107

 MMsINC code: MMs00572135
Type: Neutral
Formula: C10H13N3O5
SMILES:   O(CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C10H13N3O5/c1-18-6-2-5-11-9-4-3-8(12(14)15)7-10(9)13(16)17/h3-4,7,11H,2,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.23 g/mol  logS: -3.10621  SlogP: 1.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168023  Sterimol/B1: 2.44329  Sterimol/B2: 2.51167  Sterimol/B3: 3.93205
  Sterimol/B4: 5.49897  Sterimol/L: 16.4153 
 
 Surface and Volume Properties
  Accessible surface: 471.28  Positive charged surface: 262.178  Negative charged surface: 209.102  Volume: 219
  Hydrophobic surface: 295.404  Hydrophilic surface: 175.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.