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IFLAB-ZINC04374977

 MMsINC code: MMs02049746
Type: Neutral
Formula: C11H18N6O2
SMILES:   O(CCNc1nc(NCCO)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C11H18N6O2/c1-17-10-8(7-14-17)9(12-3-5-18)15-11(16-10)13-4-6-19-2/h7,18H,3-6H2,1-2H3,(H2,12,13,15,16)

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Potential Energy
Epot(MMFF94)=27.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -1.67499  SlogP: 0.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365204  Sterimol/B1: 2.18012  Sterimol/B2: 2.82666  Sterimol/B3: 3.04229
  Sterimol/B4: 10.7872  Sterimol/L: 14.0035 
 
 Surface and Volume Properties
  Accessible surface: 533.829  Positive charged surface: 469.535  Negative charged surface: 58.7339  Volume: 253.125
  Hydrophobic surface: 383.538  Hydrophilic surface: 150.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.