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PUBCHEM-ZINC05941019

 MMsINC code: MMs03454192
Type: Neutral
Formula: C10H12BrN5O2
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(CC1)CO
InChI:   InChI=1/C10H12BrN5O2/c11-10-15-7-8(12)13-4-14-9(7)16(10)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,13,14)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.143 g/mol  logS: -3.46343  SlogP: 0.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893478  Sterimol/B1: 2.4277  Sterimol/B2: 2.86724  Sterimol/B3: 4.25374
  Sterimol/B4: 6.26839  Sterimol/L: 13.5803 
 
 Surface and Volume Properties
  Accessible surface: 457.958  Positive charged surface: 304.738  Negative charged surface: 153.22  Volume: 237.25
  Hydrophobic surface: 233.223  Hydrophilic surface: 224.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.