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NCID-ZINC05121282

 MMsINC code: MMs02443500
Type: Neutral
Formula: C11H18N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(=O)N)c1N=NN(C)C
InChI:   InChI=1/C11H18N6O5/c1-16(2)15-14-10-5(9(12)21)3-13-17(10)11-8(20)7(19)6(4-18)22-11/h3,6-8,11,18-20H,4H2,1-2H3,(H2,12,21)/b15-14-/t6-,7+,8+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.302 g/mol  logS: 0.31529  SlogP: -1.7507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147888  Sterimol/B1: 3.06171  Sterimol/B2: 4.28394  Sterimol/B3: 4.5966
  Sterimol/B4: 5.67597  Sterimol/L: 13.3695 
 
 Surface and Volume Properties
  Accessible surface: 518.745  Positive charged surface: 392.334  Negative charged surface: 126.411  Volume: 265.75
  Hydrophobic surface: 284.561  Hydrophilic surface: 234.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.