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PUBCHEM-ZINC06320739

 MMsINC code: MMs03672234
Type: Neutral
Formula: C9H9N5O3
SMILES:   OC(=O)CCNC(=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H9N5O3/c15-5(16)1-2-10-9(17)7-6-8(13-3-11-6)14-4-12-7/h3-4H,1-2H2,(H,10,17)(H,15,16)(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=29.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.203 g/mol  logS: -1.64875  SlogP: -0.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00927608  Sterimol/B1: 2.37489  Sterimol/B2: 2.37608  Sterimol/B3: 2.56401
  Sterimol/B4: 6.44518  Sterimol/L: 15.1686 
 
 Surface and Volume Properties
  Accessible surface: 431.782  Positive charged surface: 317.464  Negative charged surface: 114.318  Volume: 198.375
  Hydrophobic surface: 174.841  Hydrophilic surface: 256.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03672235
PUBCHEM-ZINC06320739