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PUBCHEM-ZINC04097168

 MMsINC code: MMs03090323
Type: Neutral
Formula: C9H14N4O3
SMILES:   O=C1NC=NC=2NCC(NC1=2)C(O)C(O)C
InChI:   InChI=1/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=81.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.58804  SlogP: -2.3833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195088  Sterimol/B1: 2.29979  Sterimol/B2: 2.393  Sterimol/B3: 4.3811
  Sterimol/B4: 6.02053  Sterimol/L: 11.2608 
 
 Surface and Volume Properties
  Accessible surface: 396.38  Positive charged surface: 303.301  Negative charged surface: 93.0788  Volume: 198.5
  Hydrophobic surface: 144.89  Hydrophilic surface: 251.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.