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NANOSIN-ZINC04587041

 MMsINC code: MMs02207818
Type: Neutral
Formula: C14H11BrN4O4
SMILES:   Brc1cc([N+](=O)[O-])cc(/C(=N\NC(=O)c2ncccc2)/C)c1O
InChI:   InChI=1/C14H11BrN4O4/c1-8(17-18-14(21)12-4-2-3-5-16-12)10-6-9(19(22)23)7-11(15)13(10)20/h2-7,20H,1H3,(H,18,21)/b17-8+

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Potential Energy
Epot(MMFF94)=120.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.17 g/mol  logS: -4.25776  SlogP: 2.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00378347  Sterimol/B1: 2.09686  Sterimol/B2: 2.44006  Sterimol/B3: 2.50291
  Sterimol/B4: 7.81594  Sterimol/L: 17.6086 
 
 Surface and Volume Properties
  Accessible surface: 556.844  Positive charged surface: 248.043  Negative charged surface: 308.801  Volume: 288.625
  Hydrophobic surface: 379.944  Hydrophilic surface: 176.9
 
 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.