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CHEMSTAR-ZINC04045830

 MMsINC code: MMs01089531
Type: Neutral
Formula: C12H16N6O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCNC(N)=N
InChI:   InChI=1/C12H16N6O6/c13-12(14)15-5-1-2-9(11(19)20)16-8-4-3-7(17(21)22)6-10(8)18(23)24/h3-4,6,9,16H,1-2,5H2,(H,19,20)(H4,13,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.296 g/mol  logS: -3.48172  SlogP: 0.63137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109131  Sterimol/B1: 2.55286  Sterimol/B2: 4.21816  Sterimol/B3: 6.29439
  Sterimol/B4: 6.38673  Sterimol/L: 16.2868 
 
 Surface and Volume Properties
  Accessible surface: 563.752  Positive charged surface: 286.524  Negative charged surface: 277.228  Volume: 283.125
  Hydrophobic surface: 178.109  Hydrophilic surface: 385.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.