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PUBCHEM-ZINC05163044

 MMsINC code: MMs03218592
Type: Ionized
Formula: C8H8N5O3-
SMILES:   OC(Cn1c2ncnc(N)c2nc1)C(=O)[O-]
InChI:   InChI=1/C8H9N5O3/c9-6-5-7(11-2-10-6)13(3-12-5)1-4(14)8(15)16/h2-4,14H,1H2,(H,15,16)(H2,9,10,11)/p-1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.184 g/mol  logS: -1.45184  SlogP: -2.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616626  Sterimol/B1: 2.55281  Sterimol/B2: 2.82989  Sterimol/B3: 3.52888
  Sterimol/B4: 6.10464  Sterimol/L: 13.0255 
 
 Surface and Volume Properties
  Accessible surface: 395.445  Positive charged surface: 258.151  Negative charged surface: 137.295  Volume: 183.375
  Hydrophobic surface: 113.552  Hydrophilic surface: 281.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03218591
PUBCHEM-ZINC05163044