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IBS-ZINC04955904

 MMsINC code: MMs01909300
Type: Neutral
Formula: C13H9BrN4O4
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C13H9BrN4O4/c14-10-3-9(5-15-7-10)13(20)17-16-6-8-4-11(18(21)22)1-2-12(8)19/h1-7,19H,(H,17,20)/b16-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.143 g/mol  logS: -3.79868  SlogP: 2.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048412  Sterimol/B1: 2.84231  Sterimol/B2: 3.60874  Sterimol/B3: 3.80231
  Sterimol/B4: 6.30554  Sterimol/L: 15.3131 
 
 Surface and Volume Properties
  Accessible surface: 514.132  Positive charged surface: 222.386  Negative charged surface: 291.745  Volume: 270.125
  Hydrophobic surface: 299.802  Hydrophilic surface: 214.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.