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ENAMINE-ZINC05070840

 MMsINC code: MMs01582538
Type: Neutral
Formula: C15H15N5O2
SMILES:   Oc1c(\C=N\Nc2[nH]c3c(n2)cccc3)c(cnc1C)CO
InChI:   InChI=1/C15H15N5O2/c1-9-14(22)11(10(8-21)6-16-9)7-17-20-15-18-12-4-2-3-5-13(12)19-15/h2-7,21-22H,8H2,1H3,(H2,18,19,20)/b17-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.318 g/mol  logS: -2.49267  SlogP: 2.17662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00606365  Sterimol/B1: 1.969  Sterimol/B2: 2.44061  Sterimol/B3: 2.51577
  Sterimol/B4: 8.17202  Sterimol/L: 16.5694 
 
 Surface and Volume Properties
  Accessible surface: 548.473  Positive charged surface: 383.53  Negative charged surface: 164.943  Volume: 275.625
  Hydrophobic surface: 357.724  Hydrophilic surface: 190.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.