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NCID-ZINC04822672

 MMsINC code: MMs02409720
Type: Neutral
Formula: C14H19N3O6
SMILES:   O1C(C)C(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1OCC
InChI:   InChI=1/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3/t9-,11+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.321 g/mol  logS: -4.13461  SlogP: 2.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106397  Sterimol/B1: 2.44111  Sterimol/B2: 4.21687  Sterimol/B3: 5.61435
  Sterimol/B4: 5.71822  Sterimol/L: 16.402 
 
 Surface and Volume Properties
  Accessible surface: 544.751  Positive charged surface: 289.15  Negative charged surface: 255.601  Volume: 286.625
  Hydrophobic surface: 329.309  Hydrophilic surface: 215.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.