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NANOSIN-ZINC04645227

 MMsINC code: MMs02208857
Type: Ionized
Formula: C8H10N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=NC(=O)NC1=O
InChI:   InChI=1/C8H10N3O6/c12-1-3-4(13)5(14)6(17-3)11-2-9-7(15)10-8(11)16/h2-6,12-13H,1H2,(H,10,15,16)/q-1/t3-,4+,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.183 g/mol  logS: -0.10492  SlogP: -1.9629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114204  Sterimol/B1: 2.77237  Sterimol/B2: 3.25338  Sterimol/B3: 3.32027
  Sterimol/B4: 5.91498  Sterimol/L: 11.8451 
 
 Surface and Volume Properties
  Accessible surface: 381.958  Positive charged surface: 229.789  Negative charged surface: 152.169  Volume: 188.625
  Hydrophobic surface: 115.743  Hydrophilic surface: 266.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02208856
NANOSIN-ZINC04645227