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NCID-ZINC01673598

 MMsINC code: MMs02309439
Type: Neutral
Formula: C8H8N4O3
SMILES:   O(C)c1ncnc2n(cnc12)CC(O)=O
InChI:   InChI=1/C8H8N4O3/c1-15-8-6-7(9-3-10-8)12(4-11-6)2-5(13)14/h3-4H,2H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=30.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -1.72343  SlogP: 0.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599788  Sterimol/B1: 3.02007  Sterimol/B2: 3.24344  Sterimol/B3: 3.96961
  Sterimol/B4: 4.76444  Sterimol/L: 13.116 
 
 Surface and Volume Properties
  Accessible surface: 390.572  Positive charged surface: 302.17  Negative charged surface: 88.402  Volume: 177.25
  Hydrophobic surface: 202.348  Hydrophilic surface: 188.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02309440
NCID-ZINC01673598