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PUBCHEM-ZINC06460682

 MMsINC code: MMs03748404
Type: Neutral
Formula: C11H12N7O2+
SMILES:   O[N+](=O)N\C(=N/N=C/c1cn[nH]c1-c1ccccc1)\N
InChI:   InChI=1/C11H12N7O2/c12-11(17-18(19)20)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H,19,20)(H3,12,16,17)/q+1/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.264 g/mol  logS: -2.77286  SlogP: 0.398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785132  Sterimol/B1: 2.40372  Sterimol/B2: 3.20645  Sterimol/B3: 3.47643
  Sterimol/B4: 7.55404  Sterimol/L: 13.1508 
 
 Surface and Volume Properties
  Accessible surface: 454.209  Positive charged surface: 303.919  Negative charged surface: 150.291  Volume: 238.625
  Hydrophobic surface: 219.781  Hydrophilic surface: 234.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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.