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ACROSORGANICS-ZINC01532525

 MMsINC code: MMs00009024
Type: Neutral
Formula: C6H14N4O2
SMILES:   OC(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.204 g/mol  logS: -0.00182  SlogP: -1.33843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614578  Sterimol/B1: 2.53926  Sterimol/B2: 3.07139  Sterimol/B3: 3.18792
  Sterimol/B4: 3.72746  Sterimol/L: 12.7595 
 
 Surface and Volume Properties
  Accessible surface: 389.063  Positive charged surface: 281.352  Negative charged surface: 107.71  Volume: 164
  Hydrophobic surface: 98.0851  Hydrophilic surface: 290.9779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00009025
ACROSORGANICS-ZINC01532525