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ENAMINE-ZINC03579330

 MMsINC code: MMs01516869
Type: Neutral
Formula: C18H20N5O3+
SMILES:   Oc1c(\C=N\NC(=O)Cc2[nH+]c3c(n2C)cccc3)c(cnc1C)CO
InChI:   InChI=1/C18H19N5O3/c1-11-18(26)13(12(10-24)8-19-11)9-20-22-17(25)7-16-21-14-5-3-4-6-15(14)23(16)2/h3-6,8-9,24,26H,7,10H2,1-2H3,(H,22,25)/p+1/b20-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -2.18508  SlogP: 1.21209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575549  Sterimol/B1: 1.969  Sterimol/B2: 4.29816  Sterimol/B3: 4.38145
  Sterimol/B4: 8.39979  Sterimol/L: 18.4838 
 
 Surface and Volume Properties
  Accessible surface: 630.335  Positive charged surface: 452.693  Negative charged surface: 177.642  Volume: 333.375
  Hydrophobic surface: 414.264  Hydrophilic surface: 216.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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


MMs01516870
ENAMINE-ZINC03579330