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ACROSORGANICS-ZINC02579065

 MMsINC code: MMs00014756
Type: Neutral
Formula: C7H16N4O2
SMILES:   O(C(=O)C(N)CCCNC(N)=N)C
InChI:   InChI=1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.29429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.41415  SlogP: -1.25003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473215  Sterimol/B1: 2.36424  Sterimol/B2: 2.49424  Sterimol/B3: 3.1449
  Sterimol/B4: 5.40874  Sterimol/L: 14.7511 
 
 Surface and Volume Properties
  Accessible surface: 425.239  Positive charged surface: 332.186  Negative charged surface: 93.0521  Volume: 183.5
  Hydrophobic surface: 187.601  Hydrophilic surface: 237.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00014757
ACROSORGANICS-ZINC02579065