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PUBCHEM-ZINC01631881

 MMsINC code: MMs02816979
Type: Neutral
Formula: C12H15N7O5
SMILES:   O=C(NCCn1c(ncc1[N+](=O)[O-])C)CCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C12H15N7O5/c1-9-15-8-11(18(21)22)17(9)7-4-13-10(20)2-5-16-6-3-14-12(16)19(23)24/h3,6,8H,2,4-5,7H2,1H3,(H,13,20)

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Potential Energy
Epot(MMFF94)=54.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.296 g/mol  logS: -2.71592  SlogP: 0.94372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344737  Sterimol/B1: 2.35599  Sterimol/B2: 2.92045  Sterimol/B3: 3.46258
  Sterimol/B4: 7.71591  Sterimol/L: 17.0296 
 
 Surface and Volume Properties
  Accessible surface: 563.471  Positive charged surface: 319.925  Negative charged surface: 243.546  Volume: 282.375
  Hydrophobic surface: 309.724  Hydrophilic surface: 253.747
 
 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.