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NCID-ZINC05105284

 MMsINC code: MMs02441603
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(=O)N)c1N
InChI:   InChI=1/C9H14N4O5/c10-7-3(8(11)17)1-12-13(7)9-6(16)5(15)4(2-14)18-9/h1,4-6,9,14-16H,2,10H2,(H2,11,17)/t4-,5+,6+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.43622  SlogP: -2.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125881  Sterimol/B1: 2.39569  Sterimol/B2: 3.88376  Sterimol/B3: 4.1952
  Sterimol/B4: 5.30885  Sterimol/L: 13.7649 
 
 Surface and Volume Properties
  Accessible surface: 448.767  Positive charged surface: 327.313  Negative charged surface: 121.453  Volume: 216.125
  Hydrophobic surface: 154.634  Hydrophilic surface: 294.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.