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ENAMINE-ZINC03157074

 MMsINC code: MMs01291545
Type: Neutral
Formula: C10H10BrN3O4
SMILES:   BrC(C(=O)NNC(=O)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C10H10BrN3O4/c1-6(11)9(15)12-13-10(16)7-4-2-3-5-8(7)14(17)18/h2-6H,1H3,(H,12,15)(H,13,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.111 g/mol  logS: -4.02647  SlogP: 1.5591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335914  Sterimol/B1: 3.2089  Sterimol/B2: 3.70124  Sterimol/B3: 3.73157
  Sterimol/B4: 5.58392  Sterimol/L: 14.6196 
 
 Surface and Volume Properties
  Accessible surface: 487.772  Positive charged surface: 197.256  Negative charged surface: 290.516  Volume: 233.625
  Hydrophobic surface: 225.408  Hydrophilic surface: 262.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.