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IBS-ZINC05033334

 MMsINC code: MMs01916574
Type: Neutral
Formula: C20H21N5O3
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCOC
InChI:   InChI=1/C20H21N5O3/c1-27-10-8-25-18-16(17-19(25)23-15-7-3-2-6-14(15)22-17)20(26)24(12-21-18)11-13-5-4-9-28-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.42 g/mol  logS: -4.29219  SlogP: 2.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694854  Sterimol/B1: 2.44705  Sterimol/B2: 2.91651  Sterimol/B3: 4.43956
  Sterimol/B4: 11.7292  Sterimol/L: 17.2357 
 
 Surface and Volume Properties
  Accessible surface: 650.959  Positive charged surface: 490.257  Negative charged surface: 160.702  Volume: 353.5
  Hydrophobic surface: 539.318  Hydrophilic surface: 111.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.