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ASINEX-ZINC03864409

 MMsINC code: MMs00290651
Type: Neutral
Formula: C10H11N3O6
SMILES:   OC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11N3O6/c14-10(15)2-1-5-11-8-4-3-7(12(16)17)6-9(8)13(18)19/h3-4,6,11H,1-2,5H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -2.84133  SlogP: 1.7797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146682  Sterimol/B1: 2.42121  Sterimol/B2: 2.50655  Sterimol/B3: 2.53751
  Sterimol/B4: 6.74601  Sterimol/L: 16.2525 
 
 Surface and Volume Properties
  Accessible surface: 466.186  Positive charged surface: 212.694  Negative charged surface: 253.492  Volume: 217
  Hydrophobic surface: 200.41  Hydrophilic surface: 265.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00290652
ASINEX-ZINC03864409