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PUBCHEM-ZINC05932730

 MMsINC code: MMs03450651
Type: Neutral
Formula: C10H11N5O2
SMILES:   OC(Cn1cc(c2c1ncnc2N)C#N)CO
InChI:   InChI=1/C10H11N5O2/c11-1-6-2-15(3-7(17)4-16)10-8(6)9(12)13-5-14-10/h2,5,7,16-17H,3-4H2,(H2,12,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -1.6867  SlogP: -0.495216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556382  Sterimol/B1: 2.58558  Sterimol/B2: 3.45232  Sterimol/B3: 3.60895
  Sterimol/B4: 6.8519  Sterimol/L: 13.1698 
 
 Surface and Volume Properties
  Accessible surface: 431.781  Positive charged surface: 299.095  Negative charged surface: 127.673  Volume: 209.5
  Hydrophobic surface: 140.535  Hydrophilic surface: 291.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.