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PUBCHEM-ZINC05932729

 MMsINC code: MMs03450650
Type: Neutral
Formula: C11H13N5O2
SMILES:   OC(CCO)Cn1cc(c2c1ncnc2N)C#N
InChI:   InChI=1/C11H13N5O2/c12-3-7-4-16(5-8(18)1-2-17)11-9(7)10(13)14-6-15-11/h4,6,8,17-18H,1-2,5H2,(H2,13,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -1.88847  SlogP: -0.105116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639041  Sterimol/B1: 2.87724  Sterimol/B2: 3.40173  Sterimol/B3: 3.41175
  Sterimol/B4: 6.91483  Sterimol/L: 14.2494 
 
 Surface and Volume Properties
  Accessible surface: 460.702  Positive charged surface: 324.566  Negative charged surface: 131.122  Volume: 227.5
  Hydrophobic surface: 172.585  Hydrophilic surface: 288.117
 
 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.