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NCID-ZINC05760163

 MMsINC code: MMs02495903
Type: Neutral
Formula: C11H10BrN5O2
SMILES:   Brc1[nH]c2c(c1)/C(/CCNC2=O)=C\1/NC(=NC/1=O)N
InChI:   InChI=1/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-

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Potential Energy
Epot(MMFF94)=27.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.138 g/mol  logS: -2.86478  SlogP: 0.0663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182011  Sterimol/B1: 2.47443  Sterimol/B2: 4.63648  Sterimol/B3: 5.57299
  Sterimol/B4: 6.38583  Sterimol/L: 11.2109 
 
 Surface and Volume Properties
  Accessible surface: 470.713  Positive charged surface: 252.541  Negative charged surface: 218.172  Volume: 236.75
  Hydrophobic surface: 211.675  Hydrophilic surface: 259.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.