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ASINEX-ZINC04535185

 MMsINC code: MMs00348927
Type: Ionized
Formula: C15H20N3O4+
SMILES:   O=C1/C(=C(/O)\C)/C(N(CC[NH2+]CCO)C1=O)c1cccnc1
InChI:   InChI=1/C15H19N3O4/c1-10(20)12-13(11-3-2-4-17-9-11)18(15(22)14(12)21)7-5-16-6-8-19/h2-4,9,13,16,19-20H,5-8H2,1H3/p+1/b12-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -0.38393  SlogP: -0.9828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.096825  Sterimol/B1: 2.71678  Sterimol/B2: 4.48794  Sterimol/B3: 5.41839
  Sterimol/B4: 5.52628  Sterimol/L: 14.9047 
 
 Surface and Volume Properties
  Accessible surface: 536.809  Positive charged surface: 377.816  Negative charged surface: 158.993  Volume: 294.25
  Hydrophobic surface: 334.386  Hydrophilic surface: 202.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00348921
ASINEX-ZINC04535185