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BACHEM-ZINC04899889

 MMsINC code: MMs00485454
Type: Neutral
Formula: C11H16N4O3
SMILES:   OC(=O)C1N(CCC1)C(=O)C(N)Cc1nc[nH]c1
InChI:   InChI=1/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -0.48321  SlogP: -0.64493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111222  Sterimol/B1: 2.097  Sterimol/B2: 3.23531  Sterimol/B3: 4.9499
  Sterimol/B4: 5.09898  Sterimol/L: 13.4955 
 
 Surface and Volume Properties
  Accessible surface: 466.453  Positive charged surface: 347.671  Negative charged surface: 118.782  Volume: 230
  Hydrophobic surface: 247.684  Hydrophilic surface: 218.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.