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ASINEX-ZINC00027645

 MMsINC code: MMs00059404
Type: Neutral
Formula: C10H18N6O
SMILES:   O(N=C(C)C)c1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C10H18N6O/c1-5-11-8-13-9(12-6-2)15-10(14-8)17-16-7(3)4/h5-6H2,1-4H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-31.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.295 g/mol  logS: -3.01437  SlogP: 1.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895321  Sterimol/B1: 2.29394  Sterimol/B2: 3.38916  Sterimol/B3: 3.5335
  Sterimol/B4: 9.69297  Sterimol/L: 14.4119 
 
 Surface and Volume Properties
  Accessible surface: 535.854  Positive charged surface: 405.5  Negative charged surface: 130.355  Volume: 238.75
  Hydrophobic surface: 357.556  Hydrophilic surface: 178.298
 
 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.