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PUBCHEM-ZINC03798922

 MMsINC code: MMs03076569
Type: Neutral
Formula: C10H11BrN4O2
SMILES:   Brc1ncnc2n(cnc12)C1OC(CC1)CO
InChI:   InChI=1/C10H11BrN4O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.128 g/mol  logS: -3.14081  SlogP: 1.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761704  Sterimol/B1: 2.55029  Sterimol/B2: 2.70924  Sterimol/B3: 3.90987
  Sterimol/B4: 5.78196  Sterimol/L: 13.8432 
 
 Surface and Volume Properties
  Accessible surface: 455.822  Positive charged surface: 286.835  Negative charged surface: 168.987  Volume: 227.25
  Hydrophobic surface: 310.435  Hydrophilic surface: 145.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.