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NCID-ZINC04991157

 MMsINC code: MMs02425026
Type: Neutral
Formula: C13H17BrN4O4
SMILES:   Brc1c2c(ncnc2N(C)C)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H17BrN4O4/c1-17(2)11-8-6(14)3-18(12(8)16-5-15-11)13-10(21)9(20)7(4-19)22-13/h3,5,7,9-10,13,19-21H,4H2,1-2H3/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.207 g/mol  logS: -2.60236  SlogP: -0.0332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753666  Sterimol/B1: 2.26743  Sterimol/B2: 4.84201  Sterimol/B3: 4.91933
  Sterimol/B4: 5.21709  Sterimol/L: 13.9176 
 
 Surface and Volume Properties
  Accessible surface: 538.685  Positive charged surface: 380.056  Negative charged surface: 154.415  Volume: 292.5
  Hydrophobic surface: 339.224  Hydrophilic surface: 199.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02425027
NCID-ZINC04991157