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ACROSORGANICS-ZINC01529776

 MMsINC code: MMs00008890
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(N)CCCNC(NC)=N
InChI:   InChI=1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: 0.10417  SlogP: -1.07773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439825  Sterimol/B1: 2.80705  Sterimol/B2: 2.83466  Sterimol/B3: 3.20653
  Sterimol/B4: 3.72237  Sterimol/L: 14.6154 
 
 Surface and Volume Properties
  Accessible surface: 420.327  Positive charged surface: 327.514  Negative charged surface: 92.8133  Volume: 181.375
  Hydrophobic surface: 181.888  Hydrophilic surface: 238.439
 
 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: no related molecules available.