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PUBCHEM-ZINC02011031

 MMsINC code: MMs02849172
Type: Neutral
Formula: C12H23N5O
SMILES:   O(C(C)C)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C12H23N5O/c1-7(2)13-10-15-11(14-8(3)4)17-12(16-10)18-9(5)6/h7-9H,1-6H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-52.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.35 g/mol  logS: -3.86198  SlogP: 2.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101496  Sterimol/B1: 2.40052  Sterimol/B2: 2.4836  Sterimol/B3: 4.3965
  Sterimol/B4: 9.05505  Sterimol/L: 13.8823 
 
 Surface and Volume Properties
  Accessible surface: 533.152  Positive charged surface: 392.197  Negative charged surface: 140.955  Volume: 265.125
  Hydrophobic surface: 321.47  Hydrophilic surface: 211.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.