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CHEMBLOCK-ZINC03616808

 MMsINC code: MMs00537935
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(CCCCCC(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H17N5O3/c22-13(19-16-17-10-18-20-16)8-2-1-5-9-21-14(23)11-6-3-4-7-12(11)15(21)24/h3-4,6-7,10H,1-2,5,8-9H2,(H2,17,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -3.61863  SlogP: 1.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386595  Sterimol/B1: 2.99595  Sterimol/B2: 3.30829  Sterimol/B3: 4.68719
  Sterimol/B4: 5.11785  Sterimol/L: 20.5777 
 
 Surface and Volume Properties
  Accessible surface: 596.148  Positive charged surface: 393.569  Negative charged surface: 202.579  Volume: 299.75
  Hydrophobic surface: 381.946  Hydrophilic surface: 214.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.