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PUBCHEM-ZINC05975130

MMsINC code: MMs03470799

Type: Ionized
Formula: C12H14N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1cnc(C=2NC(=O)C=CN=2)c1N
InChI:   InChI=1/C12H14N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20H,3,13H2,(H,14,16,19)/q-1/t5-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.274 g/mol  logS: -0.7539  SlogP: -1.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352288  Sterimol/B1: 2.82225  Sterimol/B2: 3.45338  Sterimol/B3: 4.52665
  Sterimol/B4: 4.52722  Sterimol/L: 15.2072 
 
 Surface and Volume Properties
  Accessible surface: 487.766  Positive charged surface: 321.597  Negative charged surface: 166.169  Volume: 255.5
  Hydrophobic surface: 249.073  Hydrophilic surface: 238.693
 
 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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MMs03470798
PUBCHEM-ZINC05975130