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ASINEX-ZINC04535192

 MMsINC code: MMs00348954
Type: Ionized
Formula: C15H20N3O4+
SMILES:   OC1=C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ncccc1
InChI:   InChI=1/C15H19N3O4/c1-10(20)12-13(11-4-2-3-5-17-11)18(15(22)14(12)21)8-6-16-7-9-19/h2-5,13,16,19,21H,6-9H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -0.53685  SlogP: -0.9828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108338  Sterimol/B1: 2.79836  Sterimol/B2: 3.18796  Sterimol/B3: 4.69625
  Sterimol/B4: 8.3663  Sterimol/L: 15.2744 
 
 Surface and Volume Properties
  Accessible surface: 564.443  Positive charged surface: 414.313  Negative charged surface: 150.13  Volume: 292.75
  Hydrophobic surface: 381.708  Hydrophilic surface: 182.735
 
 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:


MMs00348949
ASINEX-ZINC04535192