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PUBCHEM-ZINC05499075

 MMsINC code: MMs03287670
Type: Neutral
Formula: C11H13N5O2
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C
InChI:   InChI=1/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -1.66462  SlogP: -0.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124397  Sterimol/B1: 2.2276  Sterimol/B2: 2.62687  Sterimol/B3: 4.29338
  Sterimol/B4: 5.59167  Sterimol/L: 13.4929 
 
 Surface and Volume Properties
  Accessible surface: 452.095  Positive charged surface: 331.163  Negative charged surface: 120.933  Volume: 222.625
  Hydrophobic surface: 190.764  Hydrophilic surface: 261.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.