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PUBCHEM-ZINC04774175

 MMsINC code: MMs03169198
Type: Neutral
Formula: C13H15BrN4O5
SMILES:   Brc1nc(NC(=O)C)cc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H15BrN4O5/c1-5(20)16-8-2-6-9(12(14)17-8)15-4-18(6)13-11(22)10(21)7(3-19)23-13/h2,4,7,10-11,13,19,21-22H,3H2,1H3,(H,16,17,20)/t7-,10+,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.19 g/mol  logS: -1.9274  SlogP: -0.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379278  Sterimol/B1: 3.12577  Sterimol/B2: 3.45189  Sterimol/B3: 3.549
  Sterimol/B4: 7.53773  Sterimol/L: 16.5719 
 
 Surface and Volume Properties
  Accessible surface: 554.963  Positive charged surface: 326.52  Negative charged surface: 228.443  Volume: 292.625
  Hydrophobic surface: 316.962  Hydrophilic surface: 238.001
 
 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


MMs03169199
PUBCHEM-ZINC04774175