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CHEMDIV-ZINC03998853

 MMsINC code: MMs00922080
Type: Neutral
Formula: C12H16N4O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1nnc2c1cccc2N
InChI:   InChI=1/C12H16N4O5/c13-5-2-1-3-6-8(5)14-15-16(6)12-11(20)10(19)9(18)7(4-17)21-12/h1-3,7,9-12,17-20H,4,13H2/t7-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=106.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.283 g/mol  logS: -0.1336  SlogP: -1.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126141  Sterimol/B1: 2.43174  Sterimol/B2: 4.02254  Sterimol/B3: 5.33724
  Sterimol/B4: 5.86829  Sterimol/L: 13.6126 
 
 Surface and Volume Properties
  Accessible surface: 499.474  Positive charged surface: 333.653  Negative charged surface: 165.821  Volume: 250.75
  Hydrophobic surface: 218.072  Hydrophilic surface: 281.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00922081
CHEMDIV-ZINC03998853