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NCID-ZINC01565768

 MMsINC code: MMs02227251
Type: Ionized
Formula: C6H8BrN4O+
SMILES:   Brc1c[nH]cc1C(=O)NC(=[NH2+])N
InChI:   InChI=1/C6H7BrN4O/c7-4-2-10-1-3(4)5(12)11-6(8)9/h1-2,10H,(H4,8,9,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-80.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.061 g/mol  logS: -1.57551  SlogP: -1.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00266323  Sterimol/B1: 2.097  Sterimol/B2: 2.42561  Sterimol/B3: 2.56794
  Sterimol/B4: 6.13074  Sterimol/L: 11.698 
 
 Surface and Volume Properties
  Accessible surface: 375.305  Positive charged surface: 201.987  Negative charged surface: 173.318  Volume: 169.625
  Hydrophobic surface: 135.062  Hydrophilic surface: 240.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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MMs02227250
NCID-ZINC01565768