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PUBCHEM-ZINC01589049

 MMsINC code: MMs02815526
Type: Neutral
Formula: C11H13Br2N5O3
SMILES:   Brc1n(CC(O)Cn2cc([N+](=O)[O-])nc2C)c(nc1Br)C
InChI:   InChI=1/C11H13Br2N5O3/c1-6-14-9(18(20)21)5-16(6)3-8(19)4-17-7(2)15-10(12)11(17)13/h5,8,19H,3-4H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=67.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.065 g/mol  logS: -3.86251  SlogP: 2.72354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102835  Sterimol/B1: 2.79798  Sterimol/B2: 3.31912  Sterimol/B3: 4.44537
  Sterimol/B4: 7.02711  Sterimol/L: 15.2928 
 
 Surface and Volume Properties
  Accessible surface: 542.035  Positive charged surface: 207.545  Negative charged surface: 334.491  Volume: 293.75
  Hydrophobic surface: 368.061  Hydrophilic surface: 173.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.