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NCID-ZINC04353445

 MMsINC code: MMs02383808
Type: Tautomer
Formula: C7H7N5O4
SMILES:   O=C1NC(=NC(N\C=C(\[N+](=O)[O-])/C=O)=C1)N
InChI:   InChI=1/C7H7N5O4/c8-7-10-5(1-6(14)11-7)9-2-4(3-13)12(15)16/h1-3H,(H4,8,9,10,11,14)/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.55661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.164 g/mol  logS: -1.86689  SlogP: -1.8211  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.28452e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09808  Sterimol/B3: 2.49922
  Sterimol/B4: 5.9963  Sterimol/L: 12.401 
 
 Surface and Volume Properties
  Accessible surface: 392.839  Positive charged surface: 198.91  Negative charged surface: 193.93  Volume: 174.125
  Hydrophobic surface: 69.6369  Hydrophilic surface: 323.2021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02383807
NCID-ZINC04353445