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NCID-ZINC01617047

 MMsINC code: MMs02266325
Type: Neutral
Formula: C8H11N5O3
SMILES:   O=C1N=C(N)c2c(n(nc2)COCCO)N1
InChI:   InChI=1/C8H11N5O3/c9-6-5-3-10-13(4-16-2-1-14)7(5)12-8(15)11-6/h3,14H,1-2,4H2,(H3,9,11,12,15)

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Potential Energy
Epot(MMFF94)=37.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.208 g/mol  logS: -0.42557  SlogP: -0.6333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915271  Sterimol/B1: 2.34982  Sterimol/B2: 3.14716  Sterimol/B3: 3.77184
  Sterimol/B4: 7.00595  Sterimol/L: 13.4028 
 
 Surface and Volume Properties
  Accessible surface: 433.935  Positive charged surface: 308.232  Negative charged surface: 125.703  Volume: 193.625
  Hydrophobic surface: 180.832  Hydrophilic surface: 253.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.