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NCID-ZINC01559895

 MMsINC code: MMs02222451
Type: Neutral
Formula: C8H18N4O2
SMILES:   O=C(NC(C(NC(=O)N)CC)CC)N
InChI:   InChI=1/C8H18N4O2/c1-3-5(11-7(9)13)6(4-2)12-8(10)14/h5-6H,3-4H2,1-2H3,(H3,9,11,13)(H3,10,12,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-18.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: -0.88806  SlogP: -0.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141267  Sterimol/B1: 2.14026  Sterimol/B2: 2.46217  Sterimol/B3: 3.80095
  Sterimol/B4: 6.17872  Sterimol/L: 12.2321 
 
 Surface and Volume Properties
  Accessible surface: 407.312  Positive charged surface: 297.093  Negative charged surface: 110.218  Volume: 195.125
  Hydrophobic surface: 159.082  Hydrophilic surface: 248.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.