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IBS-ZINC00533117

 MMsINC code: MMs01748475
Type: Neutral
Formula: C16H21N5O2
SMILES:   O(C(=O)c1cnc(nc1N1CCCCC1)-n1ncc(c1)C)CC
InChI:   InChI=1/C16H21N5O2/c1-3-23-15(22)13-10-17-16(21-11-12(2)9-18-21)19-14(13)20-7-5-4-6-8-20/h9-11H,3-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=105.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.377 g/mol  logS: -2.90562  SlogP: 2.13772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613544  Sterimol/B1: 2.01974  Sterimol/B2: 3.59411  Sterimol/B3: 3.66503
  Sterimol/B4: 10.6113  Sterimol/L: 16.0068 
 
 Surface and Volume Properties
  Accessible surface: 591.133  Positive charged surface: 460.089  Negative charged surface: 131.043  Volume: 308.125
  Hydrophobic surface: 478.668  Hydrophilic surface: 112.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.