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IBS-ZINC02281803

 MMsINC code: MMs01823052
Type: Neutral
Formula: C14H21N5O
SMILES:   O=C(N/C(=N\c1nc(cc(n1)C)C)/NC1CCCC1)C
InChI:   InChI=1/C14H21N5O/c1-9-8-10(2)16-13(15-9)19-14(17-11(3)20)18-12-6-4-5-7-12/h8,12H,4-7H2,1-3H3,(H2,15,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=45.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.356 g/mol  logS: -3.00493  SlogP: 1.74924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619685  Sterimol/B1: 3.07243  Sterimol/B2: 3.0727  Sterimol/B3: 3.8405
  Sterimol/B4: 7.04932  Sterimol/L: 15.0324 
 
 Surface and Volume Properties
  Accessible surface: 525.734  Positive charged surface: 368.979  Negative charged surface: 156.755  Volume: 275.75
  Hydrophobic surface: 434.251  Hydrophilic surface: 91.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.