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PUBCHEM-ZINC05890463

 MMsINC code: MMs03431409
Type: Neutral
Formula: C9H9N5O3
SMILES:   O=C1N=C(Nc2ncc(nc12)C(=O)C(O)C)N
InChI:   InChI=1/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,15H,1H3,(H3,10,11,13,14,17)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.203 g/mol  logS: -0.66906  SlogP: -1.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363669  Sterimol/B1: 2.2002  Sterimol/B2: 3.41261  Sterimol/B3: 3.61618
  Sterimol/B4: 5.5103  Sterimol/L: 13.423 
 
 Surface and Volume Properties
  Accessible surface: 411.16  Positive charged surface: 269.828  Negative charged surface: 141.332  Volume: 193.875
  Hydrophobic surface: 101.115  Hydrophilic surface: 310.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.