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PUBCHEM-ZINC04658765

 MMsINC code: MMs03148609
Type: Neutral
Formula: C8H8N4O3
SMILES:   o1nc2c(n1)ccc([N+](=O)[O-])c2NCC
InChI:   InChI=1/C8H8N4O3/c1-2-9-8-6(12(13)14)4-3-5-7(8)11-15-10-5/h3-4,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -2.75343  SlogP: 1.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636087  Sterimol/B1: 2.538  Sterimol/B2: 2.8223  Sterimol/B3: 4.5096
  Sterimol/B4: 5.66832  Sterimol/L: 11.0346 
 
 Surface and Volume Properties
  Accessible surface: 367.225  Positive charged surface: 192.106  Negative charged surface: 175.119  Volume: 172.75
  Hydrophobic surface: 165.162  Hydrophilic surface: 202.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.