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CHEMDIV-ZINC03033680

 MMsINC code: MMs00905968
Type: Neutral
Formula: C20H18N4O2
SMILES:   O1CCCC1CNC(=O)c1cc2nc3c4c([nH]c3nc2cc1)cccc4
InChI:   InChI=1/C20H18N4O2/c25-20(21-11-13-4-3-9-26-13)12-7-8-16-17(10-12)22-18-14-5-1-2-6-15(14)23-19(18)24-16/h1-2,5-8,10,13H,3-4,9,11H2,(H,21,25)(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -5.34023  SlogP: 3.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125705  Sterimol/B1: 2.43253  Sterimol/B2: 3.1626  Sterimol/B3: 3.19004
  Sterimol/B4: 6.21741  Sterimol/L: 20.9702 
 
 Surface and Volume Properties
  Accessible surface: 614.64  Positive charged surface: 394.219  Negative charged surface: 214.578  Volume: 324.25
  Hydrophobic surface: 492.899  Hydrophilic surface: 121.741
 
 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.