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ASINEX-ZINC00356312

 MMsINC code: MMs00123575
Type: Neutral
Formula: C11H14N4O5
SMILES:   O=C1N(C2N(C(=O)C)C(=O)N(C2N1C(=O)C)C)C(=O)C
InChI:   InChI=1/C11H14N4O5/c1-5(16)13-8-9(15(7(3)18)11(13)20)14(6(2)17)10(19)12(8)4/h8-9H,1-4H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.43731  SlogP: -0.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724732  Sterimol/B1: 2.92647  Sterimol/B2: 3.43727  Sterimol/B3: 5.58165
  Sterimol/B4: 5.96879  Sterimol/L: 12.7595 
 
 Surface and Volume Properties
  Accessible surface: 454.077  Positive charged surface: 300.608  Negative charged surface: 153.469  Volume: 237
  Hydrophobic surface: 322.395  Hydrophilic surface: 131.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.