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ASINEX-ZINC00055121

 MMsINC code: MMs00066250
Type: Neutral
Formula: C11H14N5+
SMILES:   [NH2+]=C(Nc1nc(c2cc(ccc2n1)C)C)N
InChI:   InChI=1/C11H13N5/c1-6-3-4-9-8(5-6)7(2)14-11(15-9)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-76.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.84914  SlogP: -0.26766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103415  Sterimol/B1: 2.38226  Sterimol/B2: 2.52692  Sterimol/B3: 4.00941
  Sterimol/B4: 5.77868  Sterimol/L: 13.7157 
 
 Surface and Volume Properties
  Accessible surface: 441.405  Positive charged surface: 306.837  Negative charged surface: 129.095  Volume: 213.375
  Hydrophobic surface: 261.979  Hydrophilic surface: 179.426
 
 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


MMs00066251
ASINEX-ZINC00055121