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CHEMSTAR-ZINC03154495

 MMsINC code: MMs01084536
Type: Neutral
Formula: C12H13N3O6
SMILES:   Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N1CCCCC1
InChI:   InChI=1/C12H13N3O6/c16-11-9(12(17)13-4-2-1-3-5-13)6-8(14(18)19)7-10(11)15(20)21/h6-7,16H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -3.39768  SlogP: 1.8347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128795  Sterimol/B1: 3.13449  Sterimol/B2: 4.39405  Sterimol/B3: 4.41516
  Sterimol/B4: 6.02359  Sterimol/L: 13.065 
 
 Surface and Volume Properties
  Accessible surface: 476.377  Positive charged surface: 242.833  Negative charged surface: 233.544  Volume: 242.625
  Hydrophobic surface: 254.55  Hydrophilic surface: 221.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.