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CHEMBLOCK-ZINC02491650

 MMsINC code: MMs00532160
Type: Neutral
Formula: C6H11N3O4
SMILES:   OC(=O)C(NC(=O)N)CCC(=O)N
InChI:   InChI=1/C6H11N3O4/c7-4(10)2-1-3(5(11)12)9-6(8)13/h3H,1-2H2,(H2,7,10)(H,11,12)(H3,8,9,13)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.171 g/mol  logS: -0.06841  SlogP: -1.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911365  Sterimol/B1: 2.57476  Sterimol/B2: 3.33649  Sterimol/B3: 4.23557
  Sterimol/B4: 5.15925  Sterimol/L: 10.9779 
 
 Surface and Volume Properties
  Accessible surface: 379.919  Positive charged surface: 250.779  Negative charged surface: 129.14  Volume: 161.375
  Hydrophobic surface: 65.2351  Hydrophilic surface: 314.6839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00532161
CHEMBLOCK-ZINC02491650