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ASINEX-ZINC01297827

 MMsINC code: MMs00234349
Type: Neutral
Formula: C8H9N5O2
SMILES:   OC(=O)CCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C8H9N5O2/c14-5(15)1-2-9-7-6-8(11-3-10-6)13-4-12-7/h3-4H,1-2H2,(H,14,15)(H2,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.45742  SlogP: 0.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012813  Sterimol/B1: 2.37338  Sterimol/B2: 2.37678  Sterimol/B3: 2.3971
  Sterimol/B4: 6.6027  Sterimol/L: 13.9131 
 
 Surface and Volume Properties
  Accessible surface: 405.053  Positive charged surface: 309.794  Negative charged surface: 95.2589  Volume: 178.875
  Hydrophobic surface: 169.376  Hydrophilic surface: 235.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00234350
ASINEX-ZINC01297827