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PUBCHEM-ZINC03807956

 MMsINC code: MMs03076861
Type: Neutral
Formula: C12H18BrN5O5
SMILES:   BrC1(C)C(OCC)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O
InChI:   InChI=1/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7+,8+,10+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.21 g/mol  logS: -2.14337  SlogP: 1.2605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147524  Sterimol/B1: 2.46343  Sterimol/B2: 3.35278  Sterimol/B3: 4.17258
  Sterimol/B4: 8.51404  Sterimol/L: 12.6248 
 
 Surface and Volume Properties
  Accessible surface: 553.422  Positive charged surface: 298.682  Negative charged surface: 254.74  Volume: 297.625
  Hydrophobic surface: 216.103  Hydrophilic surface: 337.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.