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ASINEX-ZINC00075757

 MMsINC code: MMs00070054
Type: Neutral
Formula: C15H20N5+
SMILES:   [NH2+]=C(Nc1cc(cc(c1)C)C)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C15H19N5/c1-9-5-10(2)7-13(6-9)19-14(16)20-15-17-11(3)8-12(4)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-59.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -4.50764  SlogP: 1.34938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387424  Sterimol/B1: 2.13583  Sterimol/B2: 2.56768  Sterimol/B3: 4.5012
  Sterimol/B4: 6.85526  Sterimol/L: 16.3192 
 
 Surface and Volume Properties
  Accessible surface: 556.208  Positive charged surface: 385.282  Negative charged surface: 170.925  Volume: 280.875
  Hydrophobic surface: 447.913  Hydrophilic surface: 108.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00070055
ASINEX-ZINC00075757