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PUBCHEM-ZINC04565016

 MMsINC code: MMs03134751
Type: Neutral
Formula: C14H17N5
SMILES:   [nH]1c/2c(CCC\C\2=N\N=C(N)N)c2cc(ccc12)C
InChI:   InChI=1/C14H17N5/c1-8-5-6-11-10(7-8)9-3-2-4-12(13(9)17-11)18-19-14(15)16/h5-7,17H,2-4H2,1H3,(H4,15,16,19)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -3.40132  SlogP: 1.79009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169359  Sterimol/B1: 2.86449  Sterimol/B2: 3.06241  Sterimol/B3: 4.65764
  Sterimol/B4: 5.28838  Sterimol/L: 16.0596 
 
 Surface and Volume Properties
  Accessible surface: 504.066  Positive charged surface: 349.583  Negative charged surface: 148.855  Volume: 250.875
  Hydrophobic surface: 322.872  Hydrophilic surface: 181.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.