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PUBCHEM-ZINC04771960

 MMsINC code: MMs03168622
Type: Ionized
Formula: C13H12BrN4O4-
SMILES:   Brc1c2-c3n(ccn3)C=Nc2n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H12BrN4O4/c14-6-3-18(13-10(21)9(20)7(4-19)22-13)12-8(6)11-15-1-2-17(11)5-16-12/h1-3,5,7,9-10,13,19-20H,4H2/q-1/t7-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=67.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.167 g/mol  logS: -2.50048  SlogP: 0.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936372  Sterimol/B1: 3.97383  Sterimol/B2: 4.41385  Sterimol/B3: 4.66572
  Sterimol/B4: 5.50827  Sterimol/L: 15.0908 
 
 Surface and Volume Properties
  Accessible surface: 517.52  Positive charged surface: 284.617  Negative charged surface: 232.903  Volume: 272.75
  Hydrophobic surface: 325.564  Hydrophilic surface: 191.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03168621
PUBCHEM-ZINC04771960