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PUBCHEM-ZINC06693934

 MMsINC code: MMs03841854
Type: Neutral
Formula: C18H17N5O
SMILES:   Oc1n[nH]c(C)c1N=Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C18H17N5O/c1-3-23-15-7-5-4-6-13(15)14-10-12(8-9-16(14)23)20-21-17-11(2)19-22-18(17)24/h4-10H,3H2,1-2H3,(H2,19,22,24)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.368 g/mol  logS: -4.33422  SlogP: 5.23332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150055  Sterimol/B1: 2.05142  Sterimol/B2: 2.46186  Sterimol/B3: 3.4221
  Sterimol/B4: 8.26794  Sterimol/L: 16.9473 
 
 Surface and Volume Properties
  Accessible surface: 570.843  Positive charged surface: 333.96  Negative charged surface: 227.012  Volume: 308.25
  Hydrophobic surface: 421.696  Hydrophilic surface: 149.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03841855
PUBCHEM-ZINC06693934