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PUBCHEM-ZINC06068356

 MMsINC code: MMs03521265
Type: Neutral
Formula: C10H14BrN2O7P
SMILES:   BrC1=CN(C2OC(COP(O)(=O)C)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C10H14BrN2O7P/c1-21(17,18)19-4-7-6(14)2-8(20-7)13-3-5(11)9(15)12-10(13)16/h3,6-8,14H,2,4H2,1H3,(H,17,18)(H,12,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.107 g/mol  logS: -1.31324  SlogP: -0.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109493  Sterimol/B1: 2.2462  Sterimol/B2: 3.49753  Sterimol/B3: 4.2807
  Sterimol/B4: 7.92705  Sterimol/L: 15.1247 
 
 Surface and Volume Properties
  Accessible surface: 551.696  Positive charged surface: 286.039  Negative charged surface: 265.657  Volume: 273.375
  Hydrophobic surface: 282.534  Hydrophilic surface: 269.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.