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PUBCHEM-ZINC06411377

 MMsINC code: MMs03714596
Type: Neutral
Formula: C12H19N3O4
SMILES:   O1C(CN)C(O)CC1N1C=C(C)C(=O)N=C1OCC
InChI:   InChI=1/C12H19N3O4/c1-3-18-12-14-11(17)7(2)6-15(12)10-4-8(16)9(5-13)19-10/h6,8-10,16H,3-5,13H2,1-2H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -0.84439  SlogP: -0.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171755  Sterimol/B1: 1.969  Sterimol/B2: 3.95563  Sterimol/B3: 4.67382
  Sterimol/B4: 9.19526  Sterimol/L: 12.7902 
 
 Surface and Volume Properties
  Accessible surface: 511.21  Positive charged surface: 372.18  Negative charged surface: 139.03  Volume: 251
  Hydrophobic surface: 303.055  Hydrophilic surface: 208.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03714597
PUBCHEM-ZINC06411377