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NCID-ZINC01702710

 MMsINC code: MMs02331967
Type: Neutral
Formula: C7H8N4O6
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CC(N)C(O)=O
InChI:   InChI=1/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.163 g/mol  logS: -0.82052  SlogP: -1.9318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785937  Sterimol/B1: 2.53794  Sterimol/B2: 3.73671  Sterimol/B3: 3.9202
  Sterimol/B4: 4.98548  Sterimol/L: 12.7455 
 
 Surface and Volume Properties
  Accessible surface: 395.017  Positive charged surface: 202.739  Negative charged surface: 192.279  Volume: 182.75
  Hydrophobic surface: 59.4151  Hydrophilic surface: 335.6019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.