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PUBCHEM-ZINC01629583

 MMsINC code: MMs02816844
Type: Neutral
Formula: C10H12N6O5
SMILES:   OC(Cn1c(ncc1[N+](=O)[O-])C)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N6O5/c1-7-12-4-9(15(18)19)14(7)6-8(17)5-13-3-2-11-10(13)16(20)21/h2-4,8,17H,5-6H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.243 g/mol  logS: -2.45889  SlogP: 0.79832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100916  Sterimol/B1: 1.98696  Sterimol/B2: 2.97608  Sterimol/B3: 3.31243
  Sterimol/B4: 7.7964  Sterimol/L: 12.5496 
 
 Surface and Volume Properties
  Accessible surface: 464.768  Positive charged surface: 257.676  Negative charged surface: 207.092  Volume: 240.5
  Hydrophobic surface: 255.835  Hydrophilic surface: 208.933
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.