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NCID-ZINC05823959

 MMsINC code: MMs02503058
Type: Neutral
Formula: C13H16IN5O9
SMILES:   IC1C(N=[N+]=[N-])N(C2OC(COC(OC)=O)C(OC(OC)=O)C2)C(=O)NC1=O
InChI:   InChI=1/C13H16IN5O9/c1-24-12(22)26-4-6-5(28-13(23)25-2)3-7(27-6)19-9(17-18-15)8(14)10(20)16-11(19)21/h5-9H,3-4H2,1-2H3,(H,16,20,21)/t5-,6-,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.201 g/mol  logS: -3.23357  SlogP: 1.4477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127534  Sterimol/B1: 3.85815  Sterimol/B2: 4.34845  Sterimol/B3: 4.91206
  Sterimol/B4: 10.6941  Sterimol/L: 14.8285 
 
 Surface and Volume Properties
  Accessible surface: 642.383  Positive charged surface: 361.248  Negative charged surface: 281.135  Volume: 342.125
  Hydrophobic surface: 359.834  Hydrophilic surface: 282.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.