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NCID-ZINC05939772

 MMsINC code: MMs02512091
Type: Neutral
Formula: C12H17N3O6
SMILES:   O1C2CN(O)C(C)C2(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H17N3O6/c1-5-3-14(11(18)13-9(5)17)10-8(16)12(19)6(2)15(20)4-7(12)21-10/h3,6-8,10,16,19-20H,4H2,1-2H3,(H,13,17,18)/t6-,7-,8-,10+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -0.13752  SlogP: -1.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158825  Sterimol/B1: 2.55627  Sterimol/B2: 3.19246  Sterimol/B3: 4.42925
  Sterimol/B4: 6.00484  Sterimol/L: 13.1298 
 
 Surface and Volume Properties
  Accessible surface: 461.56  Positive charged surface: 319.012  Negative charged surface: 142.547  Volume: 251.625
  Hydrophobic surface: 225.276  Hydrophilic surface: 236.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.