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NCID-ZINC05084597

 MMsINC code: MMs02438375
Type: Ionized
Formula: C12H12N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc2c(cc([N+](=O)[O-])cc2)c1
InChI:   InChI=1/C12H12N3O6/c16-5-9-10(17)11(18)12(21-9)14-4-6-3-7(15(19)20)1-2-8(6)13-14/h1-4,9-12,16-17H,5H2/q-1/t9-,10+,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.243 g/mol  logS: -1.98795  SlogP: 0.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10215  Sterimol/B1: 3.67885  Sterimol/B2: 3.73726  Sterimol/B3: 4.10576
  Sterimol/B4: 5.3057  Sterimol/L: 14.5205 
 
 Surface and Volume Properties
  Accessible surface: 475.666  Positive charged surface: 233.464  Negative charged surface: 237.07  Volume: 240.375
  Hydrophobic surface: 236.616  Hydrophilic surface: 239.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02438374
NCID-ZINC05084597