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CHEMDIV-ZINC06950270

 MMsINC code: MMs01068237
Type: Neutral
Formula: C17H20N4O4
SMILES:   O1CCCC1CNC(=O)CNC(=O)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C17H20N4O4/c22-15(18-8-12-4-3-7-25-12)9-19-16(23)10-21-11-20-14-6-2-1-5-13(14)17(21)24/h1-2,5-6,11-12H,3-4,7-10H2,(H,18,22)(H,19,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -3.0219  SlogP: 0.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297381  Sterimol/B1: 2.47729  Sterimol/B2: 3.2912  Sterimol/B3: 3.77759
  Sterimol/B4: 5.94633  Sterimol/L: 21.0464 
 
 Surface and Volume Properties
  Accessible surface: 626.321  Positive charged surface: 438.938  Negative charged surface: 187.383  Volume: 318.875
  Hydrophobic surface: 448.398  Hydrophilic surface: 177.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.