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PUBCHEM-ZINC06037013

 MMsINC code: MMs03506992
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-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0838 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: 0.0712732  Sterimol/B1: 3.39725  Sterimol/B2: 3.55286  Sterimol/B3: 3.87787
  Sterimol/B4: 5.11477  Sterimol/L: 12.8991 
 
 Surface and Volume Properties
  Accessible surface: 427.139  Positive charged surface: 297.428  Negative charged surface: 129.711  Volume: 200.75
  Hydrophobic surface: 116.354  Hydrophilic surface: 310.785
 
 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.