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NCID-ZINC05823968

 MMsINC code: MMs02503067
Type: Neutral
Formula: C11H16BrN5O5
SMILES:   BrC1(CC)C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H16BrN5O5/c1-2-11(12)8(15-16-13)17(10(21)14-9(11)20)7-3-5(19)6(4-18)22-7/h5-8,18-19H,2-4H2,1H3,(H,14,20,21)/t5-,6-,7-,8+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.183 g/mol  logS: -1.67275  SlogP: 0.6064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190281  Sterimol/B1: 2.48976  Sterimol/B2: 3.66003  Sterimol/B3: 5.41233
  Sterimol/B4: 7.35969  Sterimol/L: 11.8287 
 
 Surface and Volume Properties
  Accessible surface: 499.316  Positive charged surface: 278.251  Negative charged surface: 221.064  Volume: 278.625
  Hydrophobic surface: 177.066  Hydrophilic surface: 322.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.