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PUBCHEM-ZINC03148196

 MMsINC code: MMs03001414
Type: Neutral
Formula: C17H13BrN4O
SMILES:   Brc1cc(C2n3ncnc3NC(=C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H13BrN4O/c18-12-6-7-16(23)13(8-12)15-9-14(11-4-2-1-3-5-11)21-17-19-10-20-22(15)17/h1-10,15,23H,(H,19,20,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.222 g/mol  logS: -5.26004  SlogP: 3.8977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168678  Sterimol/B1: 3.13483  Sterimol/B2: 3.99716  Sterimol/B3: 5.9112
  Sterimol/B4: 7.45629  Sterimol/L: 13.8259 
 
 Surface and Volume Properties
  Accessible surface: 556.005  Positive charged surface: 272.783  Negative charged surface: 283.222  Volume: 302.25
  Hydrophobic surface: 409.398  Hydrophilic surface: 146.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.