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NCID-ZINC01626087

 MMsINC code: MMs02272696
Type: Neutral
Formula: C18H13BrClN5O3
SMILES:   Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3N)cc2Cl)nc1
InChI:   InChI=1/C18H13BrClN5O3/c19-10-8-22-18(23-9-10)28-15-6-5-11(7-13(15)20)24-17(27)25-16(26)12-3-1-2-4-14(12)21/h1-9H,21H2,(H2,24,25,26,27)

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Potential Energy
Epot(MMFF94)=96.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.691 g/mol  logS: -6.41627  SlogP: 4.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301001  Sterimol/B1: 3.56944  Sterimol/B2: 3.6692  Sterimol/B3: 4.45999
  Sterimol/B4: 6.25128  Sterimol/L: 20.4433 
 
 Surface and Volume Properties
  Accessible surface: 667.965  Positive charged surface: 331.779  Negative charged surface: 336.186  Volume: 357.125
  Hydrophobic surface: 511.02  Hydrophilic surface: 156.945
 
 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.