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PUBCHEM-ZINC04085844

 MMsINC code: MMs03089028
Type: Neutral
Formula: C8H11N5O4
SMILES:   O=C1NC(=NC(N(CC(=O)C)C)=C1[N+](=O)[O-])N
InChI:   InChI=1/C8H11N5O4/c1-4(14)3-12(2)6-5(13(16)17)7(15)11-8(9)10-6/h3H2,1-2H3,(H3,9,10,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.207 g/mol  logS: -2.03143  SlogP: -1.6025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212697  Sterimol/B1: 2.53672  Sterimol/B2: 3.23777  Sterimol/B3: 5.06523
  Sterimol/B4: 6.47555  Sterimol/L: 11.1949 
 
 Surface and Volume Properties
  Accessible surface: 418.296  Positive charged surface: 271.878  Negative charged surface: 146.418  Volume: 199.625
  Hydrophobic surface: 172.125  Hydrophilic surface: 246.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.