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BACHEM-ZINC02168275

 MMsINC code: MMs00482748
Type: Neutral
Formula: C7H13N3O4
SMILES:   OC(=O)CNC(=O)CNC(=O)CNC
InChI:   InChI=1/C7H13N3O4/c1-8-2-5(11)9-3-6(12)10-4-7(13)14/h8H,2-4H2,1H3,(H,9,11)(H,10,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: 0.30154  SlogP: -2.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015469  Sterimol/B1: 2.41152  Sterimol/B2: 2.51114  Sterimol/B3: 3.00687
  Sterimol/B4: 3.63583  Sterimol/L: 16.5922 
 
 Surface and Volume Properties
  Accessible surface: 427.753  Positive charged surface: 319.984  Negative charged surface: 107.769  Volume: 183.5
  Hydrophobic surface: 192.542  Hydrophilic surface: 235.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00482749
BACHEM-ZINC02168275