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PUBCHEM-ZINC06021145

 MMsINC code: MMs03496386
Type: Neutral
Formula: C9H11N5O3
SMILES:   O=C1NC(=Nc2nc(cnc12)C(O)C(O)C)N
InChI:   InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -0.13517  SlogP: -1.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301411  Sterimol/B1: 2.7482  Sterimol/B2: 3.21832  Sterimol/B3: 3.24077
  Sterimol/B4: 5.21101  Sterimol/L: 12.9394 
 
 Surface and Volume Properties
  Accessible surface: 419.749  Positive charged surface: 295.067  Negative charged surface: 124.682  Volume: 200.25
  Hydrophobic surface: 118.651  Hydrophilic surface: 301.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.