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APOLLO-ZINC04280915

 MMsINC code: MMs00058172
Type: Neutral
Formula: C10H12BrN5O4
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.141 g/mol  logS: -2.65481  SlogP: -1.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170632  Sterimol/B1: 2.41652  Sterimol/B2: 3.31756  Sterimol/B3: 4.26047
  Sterimol/B4: 8.11759  Sterimol/L: 12.0407 
 
 Surface and Volume Properties
  Accessible surface: 476.843  Positive charged surface: 306.002  Negative charged surface: 170.841  Volume: 250.25
  Hydrophobic surface: 198.169  Hydrophilic surface: 278.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00058173
APOLLO-ZINC04280915