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LOPAC-ZINC03871269

 MMsINC code: MMs02125926
Type: Neutral
Formula: C10H11BrN5O7P
SMILES:   Brc1nc2c(n1C1OC3C(OP(OC3)(O)=O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4+,5+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.104 g/mol  logS: -2.84193  SlogP: -1.8654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760268  Sterimol/B1: 2.53308  Sterimol/B2: 2.9395  Sterimol/B3: 5.12452
  Sterimol/B4: 5.55128  Sterimol/L: 14.8327 
 
 Surface and Volume Properties
  Accessible surface: 498.024  Positive charged surface: 301.141  Negative charged surface: 196.883  Volume: 273.375
  Hydrophobic surface: 173.198  Hydrophilic surface: 324.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02125927
LOPAC-ZINC03871269