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PUBCHEM-ZINC06486921

 MMsINC code: MMs03761739
Type: Neutral
Formula: C8H9N5O2
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)C
InChI:   InChI=1/C8H9N5O2/c1-4(8(14)15)13-7-5-6(10-2-9-5)11-3-12-7/h2-5H,1H3,(H,14,15)(H,9,10,11,12,13)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.71741  SlogP: -0.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140678  Sterimol/B1: 1.969  Sterimol/B2: 4.38554  Sterimol/B3: 4.41426
  Sterimol/B4: 4.75367  Sterimol/L: 11.8579 
 
 Surface and Volume Properties
  Accessible surface: 386.447  Positive charged surface: 267.845  Negative charged surface: 118.601  Volume: 177.5
  Hydrophobic surface: 124.967  Hydrophilic surface: 261.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03761740
PUBCHEM-ZINC06486921