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PUBCHEM-ZINC06521325

 MMsINC code: MMs03779723
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(CO)C(NC(=O)N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N4O5/c1-5-3-15(11(19)14-9(5)17)8-2-6(13-10(12)18)7(4-16)20-8/h3,6-8,16H,2,4H2,1H3,(H3,12,13,18)(H,14,17,19)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.61523  SlogP: -1.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126696  Sterimol/B1: 2.58532  Sterimol/B2: 3.76629  Sterimol/B3: 4.98171
  Sterimol/B4: 6.23524  Sterimol/L: 14.0546 
 
 Surface and Volume Properties
  Accessible surface: 490.18  Positive charged surface: 331.497  Negative charged surface: 158.683  Volume: 244.125
  Hydrophobic surface: 208.17  Hydrophilic surface: 282.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.