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PUBCHEM-ZINC05807676

 MMsINC code: MMs03393836
Type: Neutral
Formula: C7H14BrN2O2P
SMILES:   BrCCOP(=O)(N(CC)CC)C#N
InChI:   InChI=1/C7H14BrN2O2P/c1-3-10(4-2)13(11,7-9)12-6-5-8/h3-6H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=21.3188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.079 g/mol  logS: -1.31097  SlogP: 1.34368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113262  Sterimol/B1: 2.48308  Sterimol/B2: 4.16123  Sterimol/B3: 4.75713
  Sterimol/B4: 5.46336  Sterimol/L: 12.1757 
 
 Surface and Volume Properties
  Accessible surface: 441.936  Positive charged surface: 240.835  Negative charged surface: 201.101  Volume: 215.375
  Hydrophobic surface: 222.516  Hydrophilic surface: 219.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.