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ACROSORGANICS-ZINC01540612

 MMsINC code: MMs00009106
Type: Neutral
Formula: C14H20N4O4
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=-18.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -2.32775  SlogP: 0.89567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480098  Sterimol/B1: 2.52825  Sterimol/B2: 3.58951  Sterimol/B3: 4.25074
  Sterimol/B4: 8.63377  Sterimol/L: 16.892 
 
 Surface and Volume Properties
  Accessible surface: 601.497  Positive charged surface: 388.744  Negative charged surface: 212.753  Volume: 288.75
  Hydrophobic surface: 311.791  Hydrophilic surface: 289.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.