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PUBCHEM-ZINC05500956

 MMsINC code: MMs03288499
Type: Neutral
Formula: C10H17N3O2
SMILES:   OC(=O)C(N)Cc1[nH]c(nc1)C(C)(C)C
InChI:   InChI=1/C10H17N3O2/c1-10(2,3)9-12-5-6(13-9)4-7(11)8(14)15/h5,7H,4,11H2,1-3H3,(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)=41.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.46185  SlogP: 0.66157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987587  Sterimol/B1: 2.2578  Sterimol/B2: 2.96976  Sterimol/B3: 4.71859
  Sterimol/B4: 4.76021  Sterimol/L: 13.1706 
 
 Surface and Volume Properties
  Accessible surface: 436.773  Positive charged surface: 305.941  Negative charged surface: 130.832  Volume: 210.125
  Hydrophobic surface: 218.287  Hydrophilic surface: 218.486
 
 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: no related molecules available.