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NCID-ZINC05567266

 MMsINC code: MMs02475985
Type: Ionized
Formula: C9H12N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc(C(=O)N)c1O
InChI:   InChI=1/C9H12N3O6/c10-7(16)3-1-11-12(8(3)17)9-6(15)5(14)4(2-13)18-9/h1,4-6,9,13-14,17H,2H2,(H2,10,16)/q-1/t4-,5+,6-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.21 g/mol  logS: 0.44753  SlogP: -2.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127738  Sterimol/B1: 2.44655  Sterimol/B2: 3.76567  Sterimol/B3: 4.13826
  Sterimol/B4: 5.10597  Sterimol/L: 13.4834 
 
 Surface and Volume Properties
  Accessible surface: 433.553  Positive charged surface: 272.113  Negative charged surface: 161.441  Volume: 206
  Hydrophobic surface: 162.397  Hydrophilic surface: 271.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs02475984
NCID-ZINC05567266