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NCID-ZINC05386473

 MMsINC code: MMs02457692
Type: Neutral
Formula: C12H14BrN5O5
SMILES:   BrCC(=O)NCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O
InChI:   InChI=1/C12H14BrN5O5/c13-1-6(19)14-2-5-8(20)9(21)12(23-5)18-4-17-7-10(18)15-3-16-11(7)22/h3-5,8-9,12,20-21H,1-2H2,(H,14,19)(H,15,16,22)/t5-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.178 g/mol  logS: -2.08337  SlogP: -1.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548143  Sterimol/B1: 2.63503  Sterimol/B2: 4.11004  Sterimol/B3: 4.57999
  Sterimol/B4: 5.40225  Sterimol/L: 17.0983 
 
 Surface and Volume Properties
  Accessible surface: 550.722  Positive charged surface: 326.153  Negative charged surface: 224.57  Volume: 286.375
  Hydrophobic surface: 186.859  Hydrophilic surface: 363.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02457693
NCID-ZINC05386473