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IFLAB-ZINC04940523

 MMsINC code: MMs02067859
Type: Neutral
Formula: C16H16N6O4
SMILES:   O=C1N(C=Nc2n(ncc12)CCO)CC(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C16H16N6O4/c17-14(25)10-1-3-11(4-2-10)20-13(24)8-21-9-18-15-12(16(21)26)7-19-22(15)5-6-23/h1-4,7,9,23H,5-6,8H2,(H2,17,25)(H,20,24)

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Potential Energy
Epot(MMFF94)=72.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.342 g/mol  logS: -2.66906  SlogP: -0.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525713  Sterimol/B1: 3.23354  Sterimol/B2: 3.24825  Sterimol/B3: 5.43128
  Sterimol/B4: 5.81455  Sterimol/L: 19.8593 
 
 Surface and Volume Properties
  Accessible surface: 611.891  Positive charged surface: 406.889  Negative charged surface: 205.002  Volume: 311.875
  Hydrophobic surface: 329.587  Hydrophilic surface: 282.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.