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NCID-ZINC04991160

 MMsINC code: MMs02425031
Type: Neutral
Formula: C12H15BrN4O4
SMILES:   Brc1c2c(ncnc2NC)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15BrN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.18 g/mol  logS: -2.47141  SlogP: -0.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072176  Sterimol/B1: 3.56193  Sterimol/B2: 3.8271  Sterimol/B3: 4.97929
  Sterimol/B4: 5.05025  Sterimol/L: 15.1299 
 
 Surface and Volume Properties
  Accessible surface: 522.945  Positive charged surface: 363.82  Negative charged surface: 153.595  Volume: 273.75
  Hydrophobic surface: 321.325  Hydrophilic surface: 201.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.