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BACHEM-ZINC04899418

 MMsINC code: MMs00484860
Type: Neutral
Formula: C7H12N2O3
SMILES:   OC(=O)CNC(=O)C1NCCC1
InChI:   InChI=1/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.07827  SlogP: -1.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791693  Sterimol/B1: 2.51059  Sterimol/B2: 2.55854  Sterimol/B3: 3.69411
  Sterimol/B4: 4.07079  Sterimol/L: 12.6622 
 
 Surface and Volume Properties
  Accessible surface: 373.638  Positive charged surface: 273.225  Negative charged surface: 100.413  Volume: 159.25
  Hydrophobic surface: 193.501  Hydrophilic surface: 180.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.