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NCID-ZINC05554437

 MMsINC code: MMs02475177
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2n(ncc2C(=O)N)C=C1
InChI:   InChI=1/C11H14N4O5/c12-9(19)5-3-13-15-2-1-14(10(5)15)11-8(18)7(17)6(4-16)20-11/h1-3,6-8,11,16-18H,4H2,(H2,12,19)/t6-,7+,8-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: 0.04153  SlogP: -2.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148361  Sterimol/B1: 3.22455  Sterimol/B2: 4.13987  Sterimol/B3: 4.32327
  Sterimol/B4: 6.85956  Sterimol/L: 12.8927 
 
 Surface and Volume Properties
  Accessible surface: 470.386  Positive charged surface: 312.26  Negative charged surface: 158.125  Volume: 238.125
  Hydrophobic surface: 212.492  Hydrophilic surface: 257.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.