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ASINEX-ZINC00127099

 MMsINC code: MMs00079412
Type: Neutral
Formula: C17H16N4O3
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ncccn1)cccc2
InChI:   InChI=1/C17H16N4O3/c1-2-10-21-12-7-4-3-6-11(12)14(22)13(16(21)24)15(23)20-17-18-8-5-9-19-17/h3-9,22H,2,10H2,1H3,(H,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.34 g/mol  logS: -3.82288  SlogP: 2.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048556  Sterimol/B1: 2.26193  Sterimol/B2: 3.35439  Sterimol/B3: 3.65779
  Sterimol/B4: 9.15851  Sterimol/L: 15.902 
 
 Surface and Volume Properties
  Accessible surface: 559.011  Positive charged surface: 366.915  Negative charged surface: 192.096  Volume: 298.375
  Hydrophobic surface: 403.851  Hydrophilic surface: 155.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.