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PUBCHEM-ZINC03842437

 MMsINC code: MMs03077767
Type: Neutral
Formula: C13H21N3O5
SMILES:   O1C(CN(CCO)C)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H21N3O5/c1-8-6-16(13(20)14-12(8)19)11-5-9(18)10(21-11)7-15(2)3-4-17/h6,9-11,17-18H,3-5,7H2,1-2H3,(H,14,19,20)/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -0.1908  SlogP: -1.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137773  Sterimol/B1: 2.63199  Sterimol/B2: 4.50997  Sterimol/B3: 4.97176
  Sterimol/B4: 6.05277  Sterimol/L: 14.1443 
 
 Surface and Volume Properties
  Accessible surface: 527.271  Positive charged surface: 398.227  Negative charged surface: 129.044  Volume: 273.75
  Hydrophobic surface: 328.732  Hydrophilic surface: 198.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03077768
PUBCHEM-ZINC03842437