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NCID-ZINC04743793

 MMsINC code: MMs02399649
Type: Ionized
Formula: C10H11BrN5O4-
SMILES:   Brc1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N
InChI:   InChI=1/C10H11BrN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)/q-1/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.133 g/mol  logS: -2.72633  SlogP: -0.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122691  Sterimol/B1: 3.81847  Sterimol/B2: 3.83206  Sterimol/B3: 4.02989
  Sterimol/B4: 6.43237  Sterimol/L: 13.3016 
 
 Surface and Volume Properties
  Accessible surface: 486.828  Positive charged surface: 271.802  Negative charged surface: 215.026  Volume: 246.375
  Hydrophobic surface: 235.454  Hydrophilic surface: 251.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02399648
NCID-ZINC04743793