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PUBCHEM-ZINC05932717

 MMsINC code: MMs03450638
Type: Neutral
Formula: C12H11N5O2
SMILES:   O1C(C=CC1n1cc(c2c1ncnc2N)C#N)CO
InChI:   InChI=1/C12H11N5O2/c13-3-7-4-17(9-2-1-8(5-18)19-9)12-10(7)11(14)15-6-16-12/h1-2,4,6,8-9,18H,5H2,(H2,14,15,16)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=54.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.253 g/mol  logS: -2.56727  SlogP: 0.426584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200569  Sterimol/B1: 3.62511  Sterimol/B2: 3.68222  Sterimol/B3: 4.08602
  Sterimol/B4: 6.52916  Sterimol/L: 11.8215 
 
 Surface and Volume Properties
  Accessible surface: 440.498  Positive charged surface: 293.931  Negative charged surface: 142.547  Volume: 230.75
  Hydrophobic surface: 157.041  Hydrophilic surface: 283.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.