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PUBCHEM-ZINC05528808

 MMsINC code: MMs03298988
Type: Neutral
Formula: C8H9N5O2
SMILES:   OC(=O)C(Nc1ncnc2[nH]cnc12)C
InChI:   InChI=1/C8H9N5O2/c1-4(8(14)15)13-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,14,15)(H2,9,10,11,12,13)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.90271  SlogP: 0.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712276  Sterimol/B1: 2.23726  Sterimol/B2: 3.80498  Sterimol/B3: 4.06041
  Sterimol/B4: 4.73875  Sterimol/L: 12.4104 
 
 Surface and Volume Properties
  Accessible surface: 394.267  Positive charged surface: 292.807  Negative charged surface: 101.46  Volume: 179.875
  Hydrophobic surface: 157.624  Hydrophilic surface: 236.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03298989
PUBCHEM-ZINC05528808