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PUBCHEM-ZINC00346376

 MMsINC code: MMs02660393
Type: Neutral
Formula: C9H15N5O2
SMILES:   O(C)c1nc(nc(ON=C(C)C)n1)NCC
InChI:   InChI=1/C9H15N5O2/c1-5-10-7-11-8(15-4)13-9(12-7)16-14-6(2)3/h5H2,1-4H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-12.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.252 g/mol  logS: -2.94108  SlogP: 1.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842363  Sterimol/B1: 2.56189  Sterimol/B2: 3.52872  Sterimol/B3: 3.56045
  Sterimol/B4: 9.05582  Sterimol/L: 13.339 
 
 Surface and Volume Properties
  Accessible surface: 494.318  Positive charged surface: 374.766  Negative charged surface: 119.552  Volume: 219.75
  Hydrophobic surface: 347.975  Hydrophilic surface: 146.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.