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PUBCHEM-ZINC01629178

 MMsINC code: MMs02816803
Type: Neutral
Formula: C12H15N7O5
SMILES:   O=C(NCCn1c(ncc1[N+](=O)[O-])C)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C12H15N7O5/c1-8-14-5-11(18(21)22)16(8)4-3-13-10(20)7-17-9(2)15-6-12(17)19(23)24/h5-6H,3-4,7H2,1-2H3,(H,13,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.296 g/mol  logS: -2.53581  SlogP: 0.86204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590605  Sterimol/B1: 2.76095  Sterimol/B2: 3.15377  Sterimol/B3: 3.20297
  Sterimol/B4: 7.74349  Sterimol/L: 15.1032 
 
 Surface and Volume Properties
  Accessible surface: 557.602  Positive charged surface: 306.589  Negative charged surface: 251.012  Volume: 283
  Hydrophobic surface: 341.029  Hydrophilic surface: 216.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.