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ASINEX-ZINC00347829

 MMsINC code: MMs00122051
Type: Neutral
Formula: C11H20N6O
SMILES:   O(N=C(C)C)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C11H20N6O/c1-6-12-9-14-10(13-7(2)3)16-11(15-9)18-17-8(4)5/h7H,6H2,1-5H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-26.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.322 g/mol  logS: -3.34158  SlogP: 1.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114496  Sterimol/B1: 2.25532  Sterimol/B2: 3.44968  Sterimol/B3: 3.65884
  Sterimol/B4: 10.7053  Sterimol/L: 13.8795 
 
 Surface and Volume Properties
  Accessible surface: 556.334  Positive charged surface: 414.341  Negative charged surface: 141.993  Volume: 256.625
  Hydrophobic surface: 375.728  Hydrophilic surface: 180.606
 
 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.