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PUBCHEM-ZINC06411869

 MMsINC code: MMs03715044
Type: Neutral
Formula: C12H25N5O3
SMILES:   OC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(CC)C
InChI:   InChI=1/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.364 g/mol  logS: -1.42036  SlogP: -1.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704293  Sterimol/B1: 2.53221  Sterimol/B2: 3.26364  Sterimol/B3: 5.45013
  Sterimol/B4: 6.30881  Sterimol/L: 17.4448 
 
 Surface and Volume Properties
  Accessible surface: 560.042  Positive charged surface: 414.166  Negative charged surface: 145.876  Volume: 280.625
  Hydrophobic surface: 225.44  Hydrophilic surface: 334.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03715045
PUBCHEM-ZINC06411869