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PUBCHEM-ZINC02183400

 MMsINC code: MMs02882775
Type: Neutral
Formula: C11H18N6O2
SMILES:   O(CC#N)c1nc(nc(n1)NCC(C)C)N(OC)C
InChI:   InChI=1/C11H18N6O2/c1-8(2)7-13-9-14-10(17(3)18-4)16-11(15-9)19-6-5-12/h8H,6-7H2,1-4H3,(H,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-26.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -3.15541  SlogP: 0.839484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566269  Sterimol/B1: 2.28283  Sterimol/B2: 3.45494  Sterimol/B3: 4.05809
  Sterimol/B4: 10.2946  Sterimol/L: 14.2461 
 
 Surface and Volume Properties
  Accessible surface: 543.628  Positive charged surface: 416.079  Negative charged surface: 127.549  Volume: 259.875
  Hydrophobic surface: 317.171  Hydrophilic surface: 226.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.