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NCID-ZINC01610885

 MMsINC code: MMs02261693
Type: Neutral
Formula: C8H8N4O3
SMILES:   O(n1nnc2c1cccc2[N+](=O)[O-])CC
InChI:   InChI=1/C8H8N4O3/c1-2-15-11-6-4-3-5-7(12(13)14)8(6)9-10-11/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -2.30089  SlogP: 0.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141599  Sterimol/B1: 2.37467  Sterimol/B2: 2.37599  Sterimol/B3: 4.18812
  Sterimol/B4: 4.71221  Sterimol/L: 13.5607 
 
 Surface and Volume Properties
  Accessible surface: 396.303  Positive charged surface: 190.276  Negative charged surface: 206.027  Volume: 172.75
  Hydrophobic surface: 234.169  Hydrophilic surface: 162.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.