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NCID-ZINC05823885

 MMsINC code: MMs02502990
Type: Neutral
Formula: C10H13BrN8O4
SMILES:   BrC1(C)C(N=[N+]=[N-])N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O
InChI:   InChI=1/C10H13BrN8O4/c1-10(11)7(16-18-13)19(9(22)14-8(10)21)6-2-4(15-17-12)5(3-20)23-6/h4-7,20H,2-3H2,1H3,(H,14,21,22)/t4-,5-,6-,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.17 g/mol  logS: -1.83964  SlogP: 1.5343  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261058  Sterimol/B1: 2.1408  Sterimol/B2: 4.97759  Sterimol/B3: 5.891
  Sterimol/B4: 6.51448  Sterimol/L: 12.2975 
 
 Surface and Volume Properties
  Accessible surface: 517.131  Positive charged surface: 236.195  Negative charged surface: 280.936  Volume: 280.75
  Hydrophobic surface: 144.934  Hydrophilic surface: 372.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.