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PUBCHEM-ZINC05586731

 MMsINC code: MMs03314722
Type: Neutral
Formula: C14H15N5O3
SMILES:   O(C)c1c(OC)cc(N\C=N\C(C(=N)C#N)C#N)cc1OC
InChI:   InChI=1/C14H15N5O3/c1-20-12-4-9(5-13(21-2)14(12)22-3)18-8-19-11(7-16)10(17)6-15/h4-5,8,11,17H,1-3H3,(H,18,19)/b17-10-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=119.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.306 g/mol  logS: -3.01601  SlogP: 1.58814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110548  Sterimol/B1: 2.03215  Sterimol/B2: 3.55296  Sterimol/B3: 3.92127
  Sterimol/B4: 8.22822  Sterimol/L: 14.5229 
 
 Surface and Volume Properties
  Accessible surface: 540.084  Positive charged surface: 383.298  Negative charged surface: 156.786  Volume: 283.125
  Hydrophobic surface: 301.547  Hydrophilic surface: 238.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03314723
PUBCHEM-ZINC05586731