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ENAMINE-ZINC03157075

 MMsINC code: MMs01291546
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-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7894 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: 0.048534  Sterimol/B1: 2.08036  Sterimol/B2: 4.48179  Sterimol/B3: 4.49284
  Sterimol/B4: 4.79964  Sterimol/L: 14.5833 
 
 Surface and Volume Properties
  Accessible surface: 486.695  Positive charged surface: 194.3  Negative charged surface: 292.395  Volume: 231.875
  Hydrophobic surface: 226.601  Hydrophilic surface: 260.094
 
 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.