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PUBCHEM-ZINC05501034

 MMsINC code: MMs03288577
Type: Neutral
Formula: C12H20N4O3
SMILES:   OC(=O)C(NC(=O)C(N)CC(C)C)Cc1[nH]cnc1
InChI:   InChI=1/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -1.59624  SlogP: -0.10503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128988  Sterimol/B1: 2.91404  Sterimol/B2: 3.92806  Sterimol/B3: 4.47449
  Sterimol/B4: 5.97944  Sterimol/L: 12.7674 
 
 Surface and Volume Properties
  Accessible surface: 498.06  Positive charged surface: 352.706  Negative charged surface: 145.354  Volume: 258
  Hydrophobic surface: 251.296  Hydrophilic surface: 246.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03288578
PUBCHEM-ZINC05501034