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IFLAB-ZINC04375066

 MMsINC code: MMs02049796
Type: Neutral
Formula: C12H18N6O
SMILES:   O1CCN(CC1)c1nc(nc2n(ncc12)C)N(C)C
InChI:   InChI=1/C12H18N6O/c1-16(2)12-14-10-9(8-13-17(10)3)11(15-12)18-4-6-19-7-5-18/h8H,4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.317 g/mol  logS: -2.28827  SlogP: 0.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537696  Sterimol/B1: 2.41795  Sterimol/B2: 2.90147  Sterimol/B3: 3.23607
  Sterimol/B4: 8.8023  Sterimol/L: 11.9088 
 
 Surface and Volume Properties
  Accessible surface: 488.145  Positive charged surface: 444.654  Negative charged surface: 39.0319  Volume: 252.875
  Hydrophobic surface: 422.258  Hydrophilic surface: 65.887
 
 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.