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NCID-ZINC05847145

 MMsINC code: MMs02506972
Type: Neutral
Formula: C17H18FN5O3
SMILES:   FC1CC(OC1n1c2ncnc(NOCc3ccccc3)c2nc1)CO
InChI:   InChI=1/C17H18FN5O3/c18-13-6-12(7-24)26-17(13)23-10-21-14-15(19-9-20-16(14)23)22-25-8-11-4-2-1-3-5-11/h1-5,9-10,12-13,17,24H,6-8H2,(H,19,20,22)/t12-,13+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.361 g/mol  logS: -3.80969  SlogP: 2.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345759  Sterimol/B1: 3.43419  Sterimol/B2: 3.79865  Sterimol/B3: 4.20961
  Sterimol/B4: 4.31915  Sterimol/L: 20.2783 
 
 Surface and Volume Properties
  Accessible surface: 631.972  Positive charged surface: 435.018  Negative charged surface: 196.954  Volume: 319.125
  Hydrophobic surface: 416.204  Hydrophilic surface: 215.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.