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NCID-ZINC05545141

 MMsINC code: MMs02473592
Type: Neutral
Formula: C8H9N5O2
SMILES:   O1CCCC1n1ncc2c1N=NNC2=O
InChI:   InChI=1/C8H9N5O2/c14-8-5-4-9-13(6-2-1-3-15-6)7(5)10-12-11-8/h4,6H,1-3H2,(H,10,11,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.07777  SlogP: 1.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750515  Sterimol/B1: 2.47612  Sterimol/B2: 3.06946  Sterimol/B3: 3.24587
  Sterimol/B4: 5.6684  Sterimol/L: 11.8717 
 
 Surface and Volume Properties
  Accessible surface: 383.396  Positive charged surface: 237.965  Negative charged surface: 145.43  Volume: 176.25
  Hydrophobic surface: 270.049  Hydrophilic surface: 113.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.