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CHEMBRIDGE-ZINC02872500

 MMsINC code: MMs00730491
Type: Neutral
Formula: C16H17N5O4
SMILES:   o1nc(C)c(C(=O)Nc2c3nonc3c(N3CCOCC3)cc2)c1C
InChI:   InChI=1/C16H17N5O4/c1-9-13(10(2)24-18-9)16(22)17-11-3-4-12(15-14(11)19-25-20-15)21-5-7-23-8-6-21/h3-4H,5-8H2,1-2H3,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.30154  SlogP: 1.91654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820445  Sterimol/B1: 2.23002  Sterimol/B2: 4.09614  Sterimol/B3: 4.24268
  Sterimol/B4: 7.0716  Sterimol/L: 15.9861 
 
 Surface and Volume Properties
  Accessible surface: 574.026  Positive charged surface: 366.243  Negative charged surface: 207.783  Volume: 301.125
  Hydrophobic surface: 396.033  Hydrophilic surface: 177.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.