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PUBCHEM-ZINC06425448

 MMsINC code: MMs03724965
Type: Neutral
Formula: C11H17N3O3
SMILES:   O1C(CCC1N1C=C(CC)C(=NC1=O)N)CO
InChI:   InChI=1/C11H17N3O3/c1-2-7-5-14(11(16)13-10(7)12)9-4-3-8(6-15)17-9/h5,8-9,15H,2-4,6H2,1H3,(H2,12,13,16)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.4132  SlogP: 0.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128636  Sterimol/B1: 2.45315  Sterimol/B2: 3.03888  Sterimol/B3: 4.9505
  Sterimol/B4: 5.2953  Sterimol/L: 13.4416 
 
 Surface and Volume Properties
  Accessible surface: 453.091  Positive charged surface: 325.673  Negative charged surface: 127.418  Volume: 225.875
  Hydrophobic surface: 261.38  Hydrophilic surface: 191.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.