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CHEMSTAR-ZINC04066945

 MMsINC code: MMs01095598
Type: Neutral
Formula: C11H10BrN5O3
SMILES:   Brc1cc(ccc1)C(=O)NNc1[nH]nc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C11H10BrN5O3/c1-6-9(17(19)20)10(14-13-6)15-16-11(18)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,16,18)(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=86.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.137 g/mol  logS: -3.99347  SlogP: 2.14572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00822063  Sterimol/B1: 2.86284  Sterimol/B2: 2.86746  Sterimol/B3: 4.67624
  Sterimol/B4: 4.96128  Sterimol/L: 15.4409 
 
 Surface and Volume Properties
  Accessible surface: 515.45  Positive charged surface: 188.735  Negative charged surface: 326.715  Volume: 254.375
  Hydrophobic surface: 329.698  Hydrophilic surface: 185.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.