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PUBCHEM-ZINC01487980

 MMsINC code: MMs02812204
Type: Neutral
Formula: C9H14Br2N3O5P
SMILES:   BrCCN(P(OCc1oc([N+](=O)[O-])cc1)(=O)N)CCBr
InChI:   InChI=1/C9H14Br2N3O5P/c10-3-5-13(6-4-11)20(12,17)18-7-8-1-2-9(19-8)14(15)16/h1-2H,3-7H2,(H2,12,17)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.24311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.009 g/mol  logS: -4.02363  SlogP: 2.0592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117177  Sterimol/B1: 2.53406  Sterimol/B2: 4.37915  Sterimol/B3: 5.87792
  Sterimol/B4: 6.46058  Sterimol/L: 16.5965 
 
 Surface and Volume Properties
  Accessible surface: 588.117  Positive charged surface: 217.626  Negative charged surface: 370.491  Volume: 290.75
  Hydrophobic surface: 197.702  Hydrophilic surface: 390.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.