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PUBCHEM-ZINC05422564

 MMsINC code: MMs03264824
Type: Neutral
Formula: C13H19N3O4
SMILES:   Oc1c(N)cc(cc1N)CC(NC(=O)C)C(OCC)=O
InChI:   InChI=1/C13H19N3O4/c1-3-20-13(19)11(16-7(2)17)6-8-4-9(14)12(18)10(15)5-8/h4-5,11,18H,3,6,14-15H2,1-2H3,(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -1.41503  SlogP: 0.16687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502628  Sterimol/B1: 2.98403  Sterimol/B2: 3.13756  Sterimol/B3: 3.50806
  Sterimol/B4: 7.93884  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 520.047  Positive charged surface: 373.407  Negative charged surface: 146.64  Volume: 261.625
  Hydrophobic surface: 285.007  Hydrophilic surface: 235.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.