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PUBCHEM-ZINC02047800

 MMsINC code: MMs02865578
Type: Neutral
Formula: C9H16N4O5
SMILES:   OC(=O)C(NC(=O)C(N)CC(=O)N)CCC(=O)N
InChI:   InChI=1/C9H16N4O5/c10-4(3-7(12)15)8(16)13-5(9(17)18)1-2-6(11)14/h4-5H,1-3,10H2,(H2,11,14)(H2,12,15)(H,13,16)(H,17,18)/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.25 g/mol  logS: 0.02696  SlogP: -2.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125402  Sterimol/B1: 3.10796  Sterimol/B2: 4.28707  Sterimol/B3: 5.01368
  Sterimol/B4: 5.06949  Sterimol/L: 13.8459 
 
 Surface and Volume Properties
  Accessible surface: 483.439  Positive charged surface: 330.05  Negative charged surface: 153.389  Volume: 226.625
  Hydrophobic surface: 102.486  Hydrophilic surface: 380.953
 
 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: no related molecules available.