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NCID-ZINC05887179

 MMsINC code: MMs02510060
Type: Neutral
Formula: C12H20N4O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1NC=1C(=O)N(C)C(OC)=NC=1N
InChI:   InChI=1/C12H20N4O7/c1-16-11(21)5(9(13)15-12(16)22-2)14-10-8(20)7(19)6(18)4(3-17)23-10/h4,6-8,10,14,17-20H,3,13H2,1-2H3/t4-,6+,7+,8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=83.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.313 g/mol  logS: 0.12191  SlogP: -4.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848908  Sterimol/B1: 2.56632  Sterimol/B2: 2.56938  Sterimol/B3: 4.1097
  Sterimol/B4: 7.52128  Sterimol/L: 14.7538 
 
 Surface and Volume Properties
  Accessible surface: 534.822  Positive charged surface: 451.905  Negative charged surface: 82.9172  Volume: 282
  Hydrophobic surface: 266.456  Hydrophilic surface: 268.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.