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PUBCHEM-ZINC05852909

 MMsINC code: MMs03417865
Type: Neutral
Formula: C12H17N3O3
SMILES:   O1C(CO)C(CC1N1C=CC(=NC1=O)N)CC=C
InChI:   InChI=1/C12H17N3O3/c1-2-3-8-6-11(18-9(8)7-16)15-5-4-10(13)14-12(15)17/h2,4-5,8-9,11,16H,1,3,6-7H2,(H2,13,14,17)/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -1.76064  SlogP: 0.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102622  Sterimol/B1: 2.41099  Sterimol/B2: 2.71672  Sterimol/B3: 4.41972
  Sterimol/B4: 8.04218  Sterimol/L: 14.3867 
 
 Surface and Volume Properties
  Accessible surface: 476.231  Positive charged surface: 313.443  Negative charged surface: 162.788  Volume: 237.5
  Hydrophobic surface: 241.998  Hydrophilic surface: 234.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.