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PUBCHEM-ZINC05161731

 MMsINC code: MMs03217190
Type: Neutral
Formula: C9H8N5O5+
SMILES:   O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C[N+]#N
InChI:   InChI=1/C9H8N5O5/c10-12-5-7(15)4-11-8-2-1-6(13(16)17)3-9(8)14(18)19/h1-3,11H,4-5H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.193 g/mol  logS: -3.10425  SlogP: 1.33708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137616  Sterimol/B1: 2.34392  Sterimol/B2: 2.5088  Sterimol/B3: 2.52632
  Sterimol/B4: 6.73089  Sterimol/L: 15.7004 
 
 Surface and Volume Properties
  Accessible surface: 447.871  Positive charged surface: 170.647  Negative charged surface: 277.223  Volume: 206.5
  Hydrophobic surface: 181.69  Hydrophilic surface: 266.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.