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ACROSORGANICS-ZINC00344741

 MMsINC code: MMs00006782
Type: Neutral
Formula: C12H14N4O6
SMILES:   O=C1N(C2N(C(=O)C)C(=O)N(C2N1C(=O)C)C(=O)C)C(=O)C
InChI:   InChI=1/C12H14N4O6/c1-5(17)13-9-10(15(7(3)19)11(13)21)16(8(4)20)12(22)14(9)6(2)18/h9-10H,1-4H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.266 g/mol  logS: -0.83198  SlogP: -0.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172901  Sterimol/B1: 2.42293  Sterimol/B2: 2.51186  Sterimol/B3: 4.45181
  Sterimol/B4: 7.94049  Sterimol/L: 10.1801 
 
 Surface and Volume Properties
  Accessible surface: 471.67  Positive charged surface: 291.566  Negative charged surface: 180.104  Volume: 255
  Hydrophobic surface: 326.379  Hydrophilic surface: 145.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.