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SIAL-ZINC04831055

 MMsINC code: MMs03926374
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(C(=O)CCC=1C=N\C(=C\c2[nH]cc(CCN)c2C)\C=1C)C
InChI:   InChI=1/C17H23N3O2/c1-11-13(4-5-17(21)22-3)9-19-15(11)8-16-12(2)14(6-7-18)10-20-16/h8-10,20H,4-7,18H2,1-3H3/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -1.39334  SlogP: 2.51929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765656  Sterimol/B1: 2.15576  Sterimol/B2: 4.03282  Sterimol/B3: 5.82001
  Sterimol/B4: 6.35665  Sterimol/L: 16.7242 
 
 Surface and Volume Properties
  Accessible surface: 583.337  Positive charged surface: 437.532  Negative charged surface: 145.805  Volume: 308.875
  Hydrophobic surface: 404.027  Hydrophilic surface: 179.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03926375
SIAL-ZINC04831055