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CHEMDIV-ZINC06936874

 MMsINC code: MMs01064936
Type: Neutral
Formula: C14H15N5O
SMILES:   o1cccc1CNc1ncnc2n3CCCCc3nc12
InChI:   InChI=1/C14H15N5O/c1-2-6-19-11(5-1)18-12-13(16-9-17-14(12)19)15-8-10-4-3-7-20-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.41237  SlogP: 2.90047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382464  Sterimol/B1: 2.83861  Sterimol/B2: 2.97297  Sterimol/B3: 3.49229
  Sterimol/B4: 7.17211  Sterimol/L: 15.501 
 
 Surface and Volume Properties
  Accessible surface: 508.718  Positive charged surface: 367.641  Negative charged surface: 141.076  Volume: 253.625
  Hydrophobic surface: 393.595  Hydrophilic surface: 115.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.