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CHEMBLOCK-ZINC01443595

 MMsINC code: MMs00527565
Type: Neutral
Formula: C14H15N5O
SMILES:   O(C(C)c1ccccc1)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H15N5O/c1-10(11-5-3-2-4-6-11)20-9-19-8-18-12-13(15)16-7-17-14(12)19/h2-8,10H,9H2,1H3,(H2,15,16,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.34134  SlogP: 2.5057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608352  Sterimol/B1: 2.24433  Sterimol/B2: 2.2503  Sterimol/B3: 5.04943
  Sterimol/B4: 6.10589  Sterimol/L: 15.6666 
 
 Surface and Volume Properties
  Accessible surface: 513.963  Positive charged surface: 357.709  Negative charged surface: 156.254  Volume: 259.875
  Hydrophobic surface: 326.407  Hydrophilic surface: 187.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.