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CHEMDIV-ZINC06733141

 MMsINC code: MMs01004664
Type: Neutral
Formula: C17H19N5O2
SMILES:   O=C1N(C2CCCCCC2)C(=O)Nc2nc3cc(N)ccc3nc12
InChI:   InChI=1/C17H19N5O2/c18-10-7-8-12-13(9-10)20-15-14(19-12)16(23)22(17(24)21-15)11-5-3-1-2-4-6-11/h7-9,11H,1-6,18H2,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -3.30253  SlogP: 2.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509988  Sterimol/B1: 2.9567  Sterimol/B2: 3.829  Sterimol/B3: 4.01193
  Sterimol/B4: 5.58972  Sterimol/L: 17.4599 
 
 Surface and Volume Properties
  Accessible surface: 533.039  Positive charged surface: 361.349  Negative charged surface: 171.689  Volume: 295.75
  Hydrophobic surface: 330.164  Hydrophilic surface: 202.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.