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PUBCHEM-ZINC06119152

 MMsINC code: MMs03548118
Type: Ionized
Formula: C13H12N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=C3N(C=CC=N3)C(=O)c2nc1
InChI:   InChI=1/C13H12N5O5/c19-4-6-8(20)9(21)12(23-6)18-5-15-7-10(18)16-13-14-2-1-3-17(13)11(7)22/h1-3,5-6,8-9,12,19-20H,4H2/q-1/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.269 g/mol  logS: -1.28867  SlogP: -0.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528034  Sterimol/B1: 3.15634  Sterimol/B2: 3.88987  Sterimol/B3: 4.1955
  Sterimol/B4: 5.12431  Sterimol/L: 15.3673 
 
 Surface and Volume Properties
  Accessible surface: 493.712  Positive charged surface: 285.135  Negative charged surface: 208.577  Volume: 259.875
  Hydrophobic surface: 241.664  Hydrophilic surface: 252.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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MMs03548117
PUBCHEM-ZINC06119152