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PUBCHEM-ZINC01629047

 MMsINC code: MMs02816792
Type: Neutral
Formula: C15H16N4O5
SMILES:   O(C(=O)C(NC(=O)Cn1ccnc1[N+](=O)[O-])Cc1ccccc1)C
InChI:   InChI=1/C15H16N4O5/c1-24-14(21)12(9-11-5-3-2-4-6-11)17-13(20)10-18-8-7-16-15(18)19(22)23/h2-8,12H,9-10H2,1H3,(H,17,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.316 g/mol  logS: -3.68519  SlogP: 0.95817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133367  Sterimol/B1: 1.969  Sterimol/B2: 3.05699  Sterimol/B3: 4.12585
  Sterimol/B4: 10.9856  Sterimol/L: 13.0574 
 
 Surface and Volume Properties
  Accessible surface: 558.241  Positive charged surface: 348.694  Negative charged surface: 209.546  Volume: 295
  Hydrophobic surface: 395.835  Hydrophilic surface: 162.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.