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ASINEX-ZINC04317877

 MMsINC code: MMs00325355
Type: Neutral
Formula: C17H21N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NC)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C17H21N5O4/c1-10-5-4-6-12(7-10)26-9-11(23)8-22-13-14(19-16(22)18-2)21(3)17(25)20-15(13)24/h4-7,11,23H,8-9H2,1-3H3,(H,18,19)(H,20,24,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -3.30862  SlogP: 1.23912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655406  Sterimol/B1: 2.44702  Sterimol/B2: 4.62149  Sterimol/B3: 5.83805
  Sterimol/B4: 6.86529  Sterimol/L: 18.1364 
 
 Surface and Volume Properties
  Accessible surface: 626.364  Positive charged surface: 448.044  Negative charged surface: 178.32  Volume: 331.875
  Hydrophobic surface: 445.767  Hydrophilic surface: 180.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.