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CHEMBLOCK-ZINC04360965

 MMsINC code: MMs00549422
Type: Neutral
Formula: C15H9BrN4O5
SMILES:   Brc1cc(C(=O)N\N=C\2/c3cc([N+](=O)[O-])ccc3NC/2=O)c(O)cc1
InChI:   InChI=1/C15H9BrN4O5/c16-7-1-4-12(21)10(5-7)14(22)19-18-13-9-6-8(20(24)25)2-3-11(9)17-15(13)23/h1-6,21H,(H,19,22)(H,17,18,23)

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Potential Energy
Epot(MMFF94)=120.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.164 g/mol  logS: -5.70655  SlogP: 2.1491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00103728  Sterimol/B1: 2.17559  Sterimol/B2: 2.20078  Sterimol/B3: 5.08851
  Sterimol/B4: 5.36756  Sterimol/L: 17.2675 
 
 Surface and Volume Properties
  Accessible surface: 571.394  Positive charged surface: 231.857  Negative charged surface: 339.536  Volume: 297.375
  Hydrophobic surface: 317.278  Hydrophilic surface: 254.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.