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CHEMBLOCK-ZINC01065757

 MMsINC code: MMs00512533
Type: Neutral
Formula: C8H14N4O5
SMILES:   O=C1N(C2N(CO)C(=O)N(C2N1CO)C)CO
InChI:   InChI=1/C8H14N4O5/c1-9-5-6(11(3-14)7(9)16)12(4-15)8(17)10(5)2-13/h5-6,13-15H,2-4H2,1H3/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-36.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.223 g/mol  logS: 2.23782  SlogP: -2.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148464  Sterimol/B1: 2.96515  Sterimol/B2: 3.25824  Sterimol/B3: 3.45136
  Sterimol/B4: 6.23102  Sterimol/L: 10.0752 
 
 Surface and Volume Properties
  Accessible surface: 422.339  Positive charged surface: 325.775  Negative charged surface: 96.5633  Volume: 205.875
  Hydrophobic surface: 176.914  Hydrophilic surface: 245.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.