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SIAL-ZINC04514087

 MMsINC code: MMs03916278
Type: Neutral
Formula: C10H13BrN5O7P
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(COP(O)(O)=O)C(O)C1O
InChI:   InChI=1/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.12 g/mol  logS: -2.44239  SlogP: -2.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10358  Sterimol/B1: 2.38926  Sterimol/B2: 3.02719  Sterimol/B3: 4.04114
  Sterimol/B4: 7.74815  Sterimol/L: 13.503 
 
 Surface and Volume Properties
  Accessible surface: 548.074  Positive charged surface: 327.4  Negative charged surface: 220.674  Volume: 290.125
  Hydrophobic surface: 174.245  Hydrophilic surface: 373.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03916279
SIAL-ZINC04514087