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PUBCHEM-ZINC04533949

 MMsINC code: MMs03130846
Type: Neutral
Formula: C9H19N3O3
SMILES:   OC(=O)C(NC(=O)CCN)CCCCN
InChI:   InChI=1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: 0.3711  SlogP: -0.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584794  Sterimol/B1: 2.7128  Sterimol/B2: 3.20349  Sterimol/B3: 4.1288
  Sterimol/B4: 6.17279  Sterimol/L: 14.4502 
 
 Surface and Volume Properties
  Accessible surface: 474.81  Positive charged surface: 366.381  Negative charged surface: 108.428  Volume: 214.875
  Hydrophobic surface: 216.824  Hydrophilic surface: 257.986
 
 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


MMs03130847
PUBCHEM-ZINC04533949