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PUBCHEM-ZINC05826928

 MMsINC code: MMs03403485
Type: Neutral
Formula: C11H13N3O3
SMILES:   O1C(CCC1N1C=CC(=NC1=O)N)(C#C)CO
InChI:   InChI=1/C11H13N3O3/c1-2-11(7-15)5-3-9(17-11)14-6-4-8(12)13-10(14)16/h1,4,6,9,15H,3,5,7H2,(H2,12,13,16)/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -1.79968  SlogP: -0.206292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122446  Sterimol/B1: 2.35608  Sterimol/B2: 2.64108  Sterimol/B3: 4.54509
  Sterimol/B4: 5.81302  Sterimol/L: 12.7205 
 
 Surface and Volume Properties
  Accessible surface: 450.868  Positive charged surface: 276.816  Negative charged surface: 174.052  Volume: 215.25
  Hydrophobic surface: 264.036  Hydrophilic surface: 186.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.