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PUBCHEM-ZINC06119295

 MMsINC code: MMs03548268
Type: Neutral
Formula: C8H9N5O3
SMILES:   O=C1NC(=Nc2n(cnc12)CCC(O)=O)N
InChI:   InChI=1/C8H9N5O3/c9-8-11-6-5(7(16)12-8)10-3-13(6)2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,11,12,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.37139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -0.97883  SlogP: -0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564236  Sterimol/B1: 2.23912  Sterimol/B2: 2.79928  Sterimol/B3: 2.97023
  Sterimol/B4: 6.83326  Sterimol/L: 12.1853 
 
 Surface and Volume Properties
  Accessible surface: 407.241  Positive charged surface: 271.219  Negative charged surface: 136.022  Volume: 182.75
  Hydrophobic surface: 125.696  Hydrophilic surface: 281.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03548269
PUBCHEM-ZINC06119295