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NCID-ZINC04620471

 MMsINC code: MMs02392089
Type: Neutral
Formula: C5H3BrN4O2
SMILES:   BrC=1NC(=O)C=2NC(=O)NC=2N=1
InChI:   InChI=1/C5H3BrN4O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=0.431066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.009 g/mol  logS: -2.39903  SlogP: -0.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.46631e-07  Sterimol/B1: 2.16531  Sterimol/B2: 2.16669  Sterimol/B3: 3.65854
  Sterimol/B4: 4.51927  Sterimol/L: 11.1686 
 
 Surface and Volume Properties
  Accessible surface: 332.635  Positive charged surface: 143.755  Negative charged surface: 188.88  Volume: 143.75
  Hydrophobic surface: 106.128  Hydrophilic surface: 226.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.