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PUBCHEM-ZINC05838086

 MMsINC code: MMs03409167
Type: Neutral
Formula: C9H9N5O4
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)CC(O)=O
InChI:   InChI=1/C9H9N5O4/c15-5(16)1-4(9(17)18)14-8-6-7(11-2-10-6)12-3-13-8/h2-4,6H,1H2,(H,15,16)(H,17,18)(H,10,11,12,13,14)/t4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=34.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.202 g/mol  logS: -1.26796  SlogP: -1.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227375  Sterimol/B1: 2.46409  Sterimol/B2: 3.5707  Sterimol/B3: 5.71247
  Sterimol/B4: 6.15327  Sterimol/L: 11.7172 
 
 Surface and Volume Properties
  Accessible surface: 425.834  Positive charged surface: 285.172  Negative charged surface: 140.662  Volume: 202
  Hydrophobic surface: 110.135  Hydrophilic surface: 315.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03409168
PUBCHEM-ZINC05838086