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PUBCHEM-ZINC03121775

 MMsINC code: MMs02996531
Type: Neutral
Formula: C14H7BrN4
SMILES:   BrCC1(C(C#N)(C#N)C1(C#N)C#N)c1ccccc1
InChI:   InChI=1/C14H7BrN4/c15-6-14(11-4-2-1-3-5-11)12(7-16,8-17)13(14,9-18)10-19/h1-5H,6H2

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Potential Energy
Epot(MMFF94)=34.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.142 g/mol  logS: -3.18296  SlogP: 2.40004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.292833  Sterimol/B1: 3.97797  Sterimol/B2: 4.13405  Sterimol/B3: 4.61371
  Sterimol/B4: 4.77786  Sterimol/L: 11.7542 
 
 Surface and Volume Properties
  Accessible surface: 453.597  Positive charged surface: 158.867  Negative charged surface: 294.73  Volume: 253.75
  Hydrophobic surface: 166.733  Hydrophilic surface: 286.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.