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CHEMBRIDGE-ZINC02869022

 MMsINC code: MMs00729966
Type: Neutral
Formula: C17H14BrN5O
SMILES:   Brc1cc(ccc1)C=1Nc2n(nnn2)C(C=1)c1ccc(OC)cc1
InChI:   InChI=1/C17H14BrN5O/c1-24-14-7-5-11(6-8-14)16-10-15(12-3-2-4-13(18)9-12)19-17-20-21-22-23(16)17/h2-10,16H,1H3,(H,19,20,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=90.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.237 g/mol  logS: -5.02445  SlogP: 3.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164589  Sterimol/B1: 2.22063  Sterimol/B2: 3.39204  Sterimol/B3: 5.76361
  Sterimol/B4: 8.37167  Sterimol/L: 14.8695 
 
 Surface and Volume Properties
  Accessible surface: 578.808  Positive charged surface: 267.235  Negative charged surface: 277.793  Volume: 313.5
  Hydrophobic surface: 482.362  Hydrophilic surface: 96.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.