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ENAMINE-ZINC03329497

 MMsINC code: MMs01375704
Type: Neutral
Formula: C18H17N5O4
SMILES:   o1nc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1C
InChI:   InChI=1/C18H17N5O4/c1-10-6-15(22-27-10)21-16(24)9-23-17(25)14(20-18(23)26)7-11-8-19-13-5-3-2-4-12(11)13/h2-6,8,14,19H,7,9H2,1H3,(H,20,26)(H,21,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.365 g/mol  logS: -3.42119  SlogP: 1.56589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546668  Sterimol/B1: 2.17321  Sterimol/B2: 2.82234  Sterimol/B3: 4.76444
  Sterimol/B4: 7.32273  Sterimol/L: 17.9333 
 
 Surface and Volume Properties
  Accessible surface: 616.969  Positive charged surface: 346.946  Negative charged surface: 265.528  Volume: 325.5
  Hydrophobic surface: 392.456  Hydrophilic surface: 224.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.