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CHEMDIV-ZINC06767767

 MMsINC code: MMs01017370
Type: Neutral
Formula: C11H15N3O2
SMILES:   OC(=O)c1cnc(nc1CC)N1CCCC1
InChI:   InChI=1/C11H15N3O2/c1-2-9-8(10(15)16)7-12-11(13-9)14-5-3-4-6-14/h7H,2-6H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=67.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.85383  SlogP: 1.33737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703989  Sterimol/B1: 2.2198  Sterimol/B2: 2.64259  Sterimol/B3: 3.7723
  Sterimol/B4: 6.28665  Sterimol/L: 12.2792 
 
 Surface and Volume Properties
  Accessible surface: 438.697  Positive charged surface: 342.903  Negative charged surface: 95.7945  Volume: 212.375
  Hydrophobic surface: 300.173  Hydrophilic surface: 138.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01017371
CHEMDIV-ZINC06767767