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NCID-ZINC05575172

 MMsINC code: MMs02477337
Type: Neutral
Formula: C8H12N4O4
SMILES:   O1C(CO)C(O)CC1c1[nH]nc(n1)C(=O)N
InChI:   InChI=1/C8H12N4O4/c9-6(15)8-10-7(11-12-8)4-1-3(14)5(2-13)16-4/h3-5,13-14H,1-2H2,(H2,9,15)(H,10,11,12)/t3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=68.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: 0.03913  SlogP: -1.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114582  Sterimol/B1: 3.01022  Sterimol/B2: 3.23752  Sterimol/B3: 4.38642
  Sterimol/B4: 5.50407  Sterimol/L: 13.4161 
 
 Surface and Volume Properties
  Accessible surface: 431.381  Positive charged surface: 307.396  Negative charged surface: 123.985  Volume: 190.625
  Hydrophobic surface: 129.629  Hydrophilic surface: 301.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.