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IFLAB-ZINC04371020

 MMsINC code: MMs02048626
Type: Neutral
Formula: C18H24N6O4
SMILES:   O(CC(O)Cn1c2c(nc1NN)N(C)C(=O)N(C)C2=O)c1cc(ccc1)CC
InChI:   InChI=1/C18H24N6O4/c1-4-11-6-5-7-13(8-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,25H,4,9-10,19H2,1-3H3,(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.428 g/mol  logS: -3.6222  SlogP: 1.07917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641018  Sterimol/B1: 2.44452  Sterimol/B2: 4.03218  Sterimol/B3: 5.90214
  Sterimol/B4: 8.09593  Sterimol/L: 18.71 
 
 Surface and Volume Properties
  Accessible surface: 668.964  Positive charged surface: 490.665  Negative charged surface: 178.299  Volume: 359.75
  Hydrophobic surface: 437.726  Hydrophilic surface: 231.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.