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AURORAFEINCHEMIE-ZINC02149383

 MMsINC code: MMs00451634
Type: Neutral
Formula: C12H25N5O3
SMILES:   OC(=O)C(NC(=O)C(N)CC(C)C)CCCNC(N)=N
InChI:   InChI=1/C12H25N5O3/c1-7(2)6-8(13)10(18)17-9(11(19)20)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.28115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.364 g/mol  logS: -1.73381  SlogP: -0.80753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845379  Sterimol/B1: 1.969  Sterimol/B2: 3.85311  Sterimol/B3: 4.94894
  Sterimol/B4: 8.50083  Sterimol/L: 13.6982 
 
 Surface and Volume Properties
  Accessible surface: 572.043  Positive charged surface: 401.023  Negative charged surface: 171.02  Volume: 283.625
  Hydrophobic surface: 214.325  Hydrophilic surface: 357.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00451635
AURORAFEINCHEMIE-ZINC02149383