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PUBCHEM-ZINC00609979

 MMsINC code: MMs02712149
Type: Neutral
Formula: C15H16N4O3
SMILES:   O(C(=O)c1ccccc1NC(=O)Nc1nc(cc(n1)C)C)C
InChI:   InChI=1/C15H16N4O3/c1-9-8-10(2)17-14(16-9)19-15(21)18-12-7-5-4-6-11(12)13(20)22-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -3.76516  SlogP: 2.52404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253303  Sterimol/B1: 2.57457  Sterimol/B2: 3.15634  Sterimol/B3: 3.81885
  Sterimol/B4: 7.18298  Sterimol/L: 15.8991 
 
 Surface and Volume Properties
  Accessible surface: 562.151  Positive charged surface: 388.863  Negative charged surface: 173.288  Volume: 280
  Hydrophobic surface: 450.666  Hydrophilic surface: 111.485
 
 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.