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BACHEM-ZINC01575501

 MMsINC code: MMs00482220
Type: Neutral
Formula: C7H13N3O4
SMILES:   OC(=O)CNC(=O)CNC(=O)C(N)C
InChI:   InChI=1/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: 0.04991  SlogP: -2.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280121  Sterimol/B1: 2.14469  Sterimol/B2: 2.53621  Sterimol/B3: 3.4086
  Sterimol/B4: 4.85791  Sterimol/L: 15.1655 
 
 Surface and Volume Properties
  Accessible surface: 417.089  Positive charged surface: 285.76  Negative charged surface: 131.329  Volume: 180.125
  Hydrophobic surface: 137.778  Hydrophilic surface: 279.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.