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CHEMSTAR-ZINC04067314

 MMsINC code: MMs01096540
Type: Neutral
Formula: C13H7I2N5O
SMILES:   Ic1cc(I)cc(\C=C(/C#N)\c2n[nH]c(N)c2C#N)c1O
InChI:   InChI=1/C13H7I2N5O/c14-8-2-6(12(21)10(15)3-8)1-7(4-16)11-9(5-17)13(18)20-19-11/h1-3,21H,(H3,18,19,20)/b7-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.041 g/mol  logS: -4.61224  SlogP: 2.84257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218677  Sterimol/B1: 2.96808  Sterimol/B2: 3.86194  Sterimol/B3: 4.73744
  Sterimol/B4: 5.37921  Sterimol/L: 15.6665 
 
 Surface and Volume Properties
  Accessible surface: 542.783  Positive charged surface: 199.383  Negative charged surface: 343.399  Volume: 292.375
  Hydrophobic surface: 289.574  Hydrophilic surface: 253.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.