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PUBCHEM-ZINC05836828

 MMsINC code: MMs03408456
Type: Neutral
Formula: C8H9N5O2
SMILES:   OC(=O)CCNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C8H9N5O2/c14-5(15)1-2-9-7-6-8(11-3-10-6)13-4-12-7/h3-4,6H,1-2H2,(H,14,15)(H,9,10,11,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.27212  SlogP: -0.6999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469549  Sterimol/B1: 2.03223  Sterimol/B2: 2.386  Sterimol/B3: 3.80002
  Sterimol/B4: 6.6155  Sterimol/L: 13.0959 
 
 Surface and Volume Properties
  Accessible surface: 398.556  Positive charged surface: 286.858  Negative charged surface: 111.698  Volume: 179
  Hydrophobic surface: 136.976  Hydrophilic surface: 261.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03408457
PUBCHEM-ZINC05836828