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CHEMBLOCK-ZINC04698462

 MMsINC code: MMs00570911
Type: Neutral
Formula: C12H14N6O4
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N1CCN(CC1)CC(=O)N
InChI:   InChI=1/C12H14N6O4/c13-10(19)7-16-3-5-17(6-4-16)8-1-2-9(18(20)21)12-11(8)14-22-15-12/h1-2H,3-7H2,(H2,13,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.282 g/mol  logS: -2.88246  SlogP: -0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770053  Sterimol/B1: 2.83268  Sterimol/B2: 3.54038  Sterimol/B3: 3.75982
  Sterimol/B4: 5.58854  Sterimol/L: 16.4592 
 
 Surface and Volume Properties
  Accessible surface: 498.969  Positive charged surface: 313.308  Negative charged surface: 185.661  Volume: 253
  Hydrophobic surface: 212.299  Hydrophilic surface: 286.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00570912
CHEMBLOCK-ZINC04698462