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CHEMBRIDGE-ZINC01912274

 MMsINC code: MMs00699954
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)CCCC
InChI:   InChI=1/C14H17N3O2/c1-2-3-7-12(14(18)19)17-13-10-6-4-5-8-11(10)15-9-16-13/h4-6,8-9,12H,2-3,7H2,1H3,(H,18,19)(H,15,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.7974  SlogP: 2.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130509  Sterimol/B1: 2.17913  Sterimol/B2: 3.21269  Sterimol/B3: 4.31969
  Sterimol/B4: 8.18394  Sterimol/L: 13.5679 
 
 Surface and Volume Properties
  Accessible surface: 505.442  Positive charged surface: 336.9  Negative charged surface: 163.325  Volume: 253
  Hydrophobic surface: 330.292  Hydrophilic surface: 175.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00699955
CHEMBRIDGE-ZINC01912274