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PUBCHEM-ZINC00011953

 MMsINC code: MMs02626492
Type: Neutral
Formula: C10H13BrN4O4
SMILES:   Brc1c2c(ncnc2NO)n(c1)COC(CO)CO
InChI:   InChI=1/C10H13BrN4O4/c11-7-1-15(5-19-6(2-16)3-17)10-8(7)9(14-18)12-4-13-10/h1,4,6,16-18H,2-3,5H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.142 g/mol  logS: -2.07769  SlogP: 0.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589342  Sterimol/B1: 3.47411  Sterimol/B2: 3.9805  Sterimol/B3: 4.20096
  Sterimol/B4: 6.04328  Sterimol/L: 14.8582 
 
 Surface and Volume Properties
  Accessible surface: 505.459  Positive charged surface: 330.833  Negative charged surface: 169.612  Volume: 250.75
  Hydrophobic surface: 263.864  Hydrophilic surface: 241.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.