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PUBCHEM-ZINC05757890

 MMsINC code: MMs03372822
Type: Neutral
Formula: C9H10N4O5
SMILES:   O=C(N=Nc1ccc(N(O)O)cc1[N+](=O)[O-])CC
InChI:   InChI=1/C9H10N4O5/c1-2-9(14)11-10-7-4-3-6(12(15)16)5-8(7)13(17)18/h3-5,15-16H,2H2,1H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.202 g/mol  logS: -2.16815  SlogP: 2.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00787973  Sterimol/B1: 2.37642  Sterimol/B2: 2.37703  Sterimol/B3: 3.6121
  Sterimol/B4: 5.7101  Sterimol/L: 15.4392 
 
 Surface and Volume Properties
  Accessible surface: 459.674  Positive charged surface: 241.782  Negative charged surface: 217.892  Volume: 205.875
  Hydrophobic surface: 229.416  Hydrophilic surface: 230.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.