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ENAMINE-ZINC04149138

 MMsINC code: MMs01531825
Type: Neutral
Formula: C16H17N5+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C16H15N5/c1-10-6-8-11(9-7-10)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-105.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -4.76701  SlogP: 0.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159212  Sterimol/B1: 2.95454  Sterimol/B2: 4.90341  Sterimol/B3: 5.07197
  Sterimol/B4: 7.0611  Sterimol/L: 13.1114 
 
 Surface and Volume Properties
  Accessible surface: 507.667  Positive charged surface: 351.039  Negative charged surface: 156.628  Volume: 274.875
  Hydrophobic surface: 346.646  Hydrophilic surface: 161.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs01531826
ENAMINE-ZINC04149138