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PUBCHEM-ZINC05197055

 MMsINC code: MMs03223188
Type: Neutral
Formula: C8H13N5O3
SMILES:   O=C(N)C(NC(=O)C)CCCN(N=O)C#N
InChI:   InChI=1/C8H13N5O3/c1-6(14)11-7(8(10)15)3-2-4-13(5-9)12-16/h7H,2-4H2,1H3,(H2,10,15)(H,11,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.224 g/mol  logS: -1.08619  SlogP: -0.778916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097656  Sterimol/B1: 2.08571  Sterimol/B2: 3.0459  Sterimol/B3: 3.26473
  Sterimol/B4: 7.72448  Sterimol/L: 11.9344 
 
 Surface and Volume Properties
  Accessible surface: 448.55  Positive charged surface: 263.379  Negative charged surface: 185.171  Volume: 203.75
  Hydrophobic surface: 235.501  Hydrophilic surface: 213.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.